tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane

C280H321F10N93O20S10 — CID 167581450

IUPACtris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(C)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(C)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(C)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.S.S.S.S.S.S.S.S.S.S
InChIInChI=1S/3C29H32FN9O2.3C28H30FN9O2.C28H28FN9O2.3C27H29FN10O2.10H2S/c3*1-17-11-22(13-31)26(36-27(17)35-24-12-18(2)37-38-24)20-7-9-29(41-4,10-8-20)28(40)34-19(3)21-5-6-25(32-14-21)39-16-23(30)15-33-39;4*1-17-12-24(37-36-17)34-23-6-4-20(13-30)26(35-23)19-8-10-28(40-3,11-9-19)27(39)33-18(2)21-5-7-25(31-14-21)38-16-22(29)15-32-38;3*1-16-10-22(37-36-16)34-23-14-30-21(11-29)25(35-23)18-6-8-27(40-3,9-7-18)26(39)33-17(2)19-4-5-24(31-12-19)38-15-20(28)13-32-38;;;;;;;;;;/h3*5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38);3*4-7,12,14-16,18-19H,8-11H2,1-3H3,(H,33,39)(H2,34,35,36,37);4-8,12,14-16,18H,9-11H2,1-3H3,(H,33,39)(H2,34,35,36,37);3*4-5,10,12-15,17-18H,6-9H2,1-3H3,(H,33,39)(H2,34,35,36,37);10*1H2/t3*19-,20?,29?;3*18-,19?,28?;18-,28?;3*17-,18?,27?;;;;;;;;;;/m0000000000........../s1
InChIKeyHFOIAVKTCJOHQF-TWAQTXEZSA-N
MW5819.93 g/mol
LogP43.83
Rot. Bonds80

About tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane

tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane (PubChem CID 167581450) has the molecular formula C280H321F10N93O20S10 and a molecular weight of 5819.93 g/mol. Its IUPAC name is tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane.

Molecular Properties

Compound Nametris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane
PubChem CID167581450
Molecular FormulaC280H321F10N93O20S10
Molecular Weight5819.93 g/mol
Exact Mass5815.40
IUPAC Nametris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(C)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(C)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(C)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.S.S.S.S.S.S.S.S.S.S
InChIInChI=1S/3C29H32FN9O2.3C28H30FN9O2.C28H28FN9O2.3C27H29FN10O2.10H2S/c3*1-17-11-22(13-31)26(36-27(17)35-24-12-18(2)37-38-24)20-7-9-29(41-4,10-8-20)28(40)34-19(3)21-5-6-25(32-14-21)39-16-23(30)15-33-39;4*1-17-12-24(37-36-17)34-23-6-4-20(13-30)26(35-23)19-8-10-28(40-3,11-9-19)27(39)33-18(2)21-5-7-25(31-14-21)38-16-22(29)15-32-38;3*1-16-10-22(37-36-16)34-23-14-30-21(11-29)25(35-23)18-6-8-27(40-3,9-7-18)26(39)33-17(2)19-4-5-24(31-12-19)38-15-20(28)13-32-38;;;;;;;;;;/h3*5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38);3*4-7,12,14-16,18-19H,8-11H2,1-3H3,(H,33,39)(H2,34,35,36,37);4-8,12,14-16,18H,9-11H2,1-3H3,(H,33,39)(H2,34,35,36,37);3*4-5,10,12-15,17-18H,6-9H2,1-3H3,(H,33,39)(H2,34,35,36,37);10*1H2/t3*19-,20?,29?;3*18-,19?,28?;18-,28?;3*17-,18?,27?;;;;;;;;;;/m0000000000........../s1
InChIKeyHFOIAVKTCJOHQF-TWAQTXEZSA-N
XLogP43.83
TPSA1502.97 Ų
H-Bond Donors30
H-Bond Acceptors93
Rotatable Bonds80
Heavy Atoms413
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005819.93
LogP ≤ 543.83
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1093

Analyze tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane with MolForge

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Launch Full Analysis

Related Compounds

9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 155177277
4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
CID 155329809
4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
CID 155329811
4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
CID 164829926
4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide
CID 164829978
(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxylic acid
CID 158520821
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide
CID 159817036
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
CID 161117181
bis(4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one);4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 164959624
bis(2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one);2-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one
CID 164961320
bis(4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one);bis(4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one)
CID 165074024
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one;4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one;9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-4-[1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 165082748

Frequently Asked Questions

What is the IUPAC name of tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane?
The IUPAC name of tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane (CID 167581450) is tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane.
What is the SMILES notation for tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane?
The canonical SMILES for tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(C)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(C)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(C)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.S.S.S.S.S.S.S.S.S.S.
What is the InChIKey of tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane?
The InChIKey is HFOIAVKTCJOHQF-TWAQTXEZSA-N. The full InChI is InChI=1S/3C29H32FN9O2.3C28H30FN9O2.C28H28FN9O2.3C27H29FN10O2.10H2S/c3*1-17-11-22(13-31)26(36-27(17)35-24-12-18(2)37-38-24)20-7-9-29(41-4,10-8-20)28(40)34-19(3)21-5-6-25(32-14-21)39-16-23(30)15-33-39;4*1-17-12-24(37-36-17)34-23-6-4-20(13-30)26(35-23)19-8-10-28(40-3,11-9-19)27(39)33-18(2)21-5-7-25(31-14-21)38-16-22(29)15-32-38;3*1-16-10-22(37-36-16)34-23-14-30-21(11-29)25(35-23)18-6-8-27(40-3,9-7-18)26(39)33-17(2)19-4-5-24(31-12-19)38-15-20(28)13-32-38;;;;;;;;;;/h3*5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38);3*4-7,12,14-16,18-19H,8-11H2,1-3H3,(H,33,39)(H2,34,35,36,37);4-8,12,14-16,18H,9-11H2,1-3H3,(H,33,39)(H2,34,35,36,37);3*4-5,10,12-15,17-18H,6-9H2,1-3H3,(H,33,39)(H2,34,35,36,37);10*1H2/t3*19-,20?,29?;3*18-,19?,28?;18-,28?;3*17-,18?,27?;;;;;;;;;;/m0000000000........../s1.
What are the key properties of tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane?
tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane has a molecular weight of 5819.93 g/mol, XLogP of 43.83, 80 rotatable bonds, 30 hydrogen bond donors, and 93 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-[3-cyano-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);tris(4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide);4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide;sulfane is sourced from PubChem (CID 167581450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).