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

C246H273F12N81O18S9 — CID 167650161

IUPACtris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.Cc1cc(Nc2ccc(C#N)c(C3(O)CC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3)n2)n[nH]1.Cc1cc(Nc2ccc(C#N)c(C3(O)CC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3)n2)n[nH]1.Cc1cc(Nc2ccc(C#N)c(C3(O)CC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3)n2)n[nH]1.S.S.S.S.S.S.S.S.S
InChIInChI=1S/3C29H32FN9O2.3C28H29F2N9O2.3C25H24FN9O2.9H2S/c3*1-17-11-24(35-25-12-18(2)37-38-25)36-27(23(17)13-31)20-7-9-29(41-4,10-8-20)28(40)34-19(3)21-5-6-26(32-14-21)39-16-22(30)15-33-39;3*1-16-10-23(38-37-16)35-26-22(30)11-20(12-31)25(36-26)18-6-8-28(41-3,9-7-18)27(40)34-17(2)19-4-5-24(32-13-19)39-15-21(29)14-33-39;3*1-14-7-21(34-33-14)31-20-5-3-16(10-27)23(32-20)25(37)8-18(9-25)24(36)30-15(2)17-4-6-22(28-11-17)35-13-19(26)12-29-35;;;;;;;;;/h3*5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38);3*4-5,10-11,13-15,17-18H,6-9H2,1-3H3,(H,34,40)(H2,35,36,37,38);3*3-7,11-13,15,18,37H,8-9H2,1-2H3,(H,30,36)(H2,31,32,33,34);9*1H2/t3*19-,20?,29?;3*17-,18?,28?;3*15-,18?,25?;;;;;;;;;/m000000000........./s1
InChIKeyQLOHLMNJCOBAEC-QQEWNZFSSA-N
MW5169.02 g/mol
LogP37.34
Rot. Bonds69

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

tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane (PubChem CID 167650161) has the molecular formula C246H273F12N81O18S9 and a molecular weight of 5169.02 g/mol. Its IUPAC name is tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane.

Molecular Properties

Compound Nametris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane
PubChem CID167650161
Molecular FormulaC246H273F12N81O18S9
Molecular Weight5169.02 g/mol
Exact Mass5165.02
IUPAC Nametris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.Cc1cc(Nc2ccc(C#N)c(C3(O)CC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3)n2)n[nH]1.Cc1cc(Nc2ccc(C#N)c(C3(O)CC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3)n2)n[nH]1.Cc1cc(Nc2ccc(C#N)c(C3(O)CC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3)n2)n[nH]1.S.S.S.S.S.S.S.S.S
InChIInChI=1S/3C29H32FN9O2.3C28H29F2N9O2.3C25H24FN9O2.9H2S/c3*1-17-11-24(35-25-12-18(2)37-38-25)36-27(23(17)13-31)20-7-9-29(41-4,10-8-20)28(40)34-19(3)21-5-6-26(32-14-21)39-16-22(30)15-33-39;3*1-16-10-23(38-37-16)35-26-22(30)11-20(12-31)25(36-26)18-6-8-28(41-3,9-7-18)27(40)34-17(2)19-4-5-24(32-13-19)39-15-21(29)14-33-39;3*1-14-7-21(34-33-14)31-20-5-3-16(10-27)23(32-20)25(37)8-18(9-25)24(36)30-15(2)17-4-6-22(28-11-17)35-13-19(26)12-29-35;;;;;;;;;/h3*5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38);3*4-5,10-11,13-15,17-18H,6-9H2,1-3H3,(H,34,40)(H2,35,36,37,38);3*3-7,11-13,15,18,37H,8-9H2,1-2H3,(H,30,36)(H2,31,32,33,34);9*1H2/t3*19-,20?,29?;3*17-,18?,28?;3*15-,18?,25?;;;;;;;;;/m000000000........./s1
InChIKeyQLOHLMNJCOBAEC-QQEWNZFSSA-N
XLogP37.34
TPSA1350.87 Ų
H-Bond Donors30
H-Bond Acceptors81
Rotatable Bonds69
Heavy Atoms366
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005169.02
LogP ≤ 537.34
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1081

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

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Related Compounds

(3R)-1-[3-fluoro-1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclobutyl]-3-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]butan-1-one;3-hydroxy-1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridinyl]-N-[(2S)-1-[6-(4-methylpyrazol-1-yl)-2-pyridinyl]propan-2-yl]cyclobutane-1-carboxamide;1-methoxy-3-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide
CID 157190415
3-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;3-hydroxy-1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridinyl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;3-hydroxy-1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]-N-[[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]methyl]cyclobutane-1-carboxamide
CID 158032638
bis((3R)-1-[3-hydroxy-1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclobutyl]-3-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]butan-1-one);1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide
CID 158795485
3-hydroxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]methyl]cyclobutane-1-carboxamide;1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]ethyl]cyclobutane-1-carboxamide;bis(1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide);3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,5-triazin-2-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide
CID 161639094
bis(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);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-methoxycyclohex-3-ene-1-carboxamide;sulfane
CID 167563766
tris(N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);tris(1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]-N-[(1S)-1-[6-(3-methyl-1,2,4-triazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide);1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]-N-[(1S)-1-[6-(5-methyl-1,2,4-triazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide;sulfane
CID 167567239
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]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide
CID 167570838
CID 167580382
CID 167580382
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
tris(N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);tris(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);tris(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide);methane;sulfane
CID 167611511
bis(4-[3-cyano-4-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);sulfane
CID 167613138
bis(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);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-methoxycyclohex-3-ene-1-carboxamide;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne
CID 167619781

Frequently Asked Questions

What is the IUPAC name of tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane?
The IUPAC name of tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane (CID 167650161) is tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane.
What is the SMILES notation for tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane?
The canonical SMILES for tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.Cc1cc(Nc2ccc(C#N)c(C3(O)CC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3)n2)n[nH]1.Cc1cc(Nc2ccc(C#N)c(C3(O)CC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3)n2)n[nH]1.Cc1cc(Nc2ccc(C#N)c(C3(O)CC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3)n2)n[nH]1.S.S.S.S.S.S.S.S.S.
What is the InChIKey of tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane?
The InChIKey is QLOHLMNJCOBAEC-QQEWNZFSSA-N. The full InChI is InChI=1S/3C29H32FN9O2.3C28H29F2N9O2.3C25H24FN9O2.9H2S/c3*1-17-11-24(35-25-12-18(2)37-38-25)36-27(23(17)13-31)20-7-9-29(41-4,10-8-20)28(40)34-19(3)21-5-6-26(32-14-21)39-16-22(30)15-33-39;3*1-16-10-23(38-37-16)35-26-22(30)11-20(12-31)25(36-26)18-6-8-28(41-3,9-7-18)27(40)34-17(2)19-4-5-24(32-13-19)39-15-21(29)14-33-39;3*1-14-7-21(34-33-14)31-20-5-3-16(10-27)23(32-20)25(37)8-18(9-25)24(36)30-15(2)17-4-6-22(28-11-17)35-13-19(26)12-29-35;;;;;;;;;/h3*5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38);3*4-5,10-11,13-15,17-18H,6-9H2,1-3H3,(H,34,40)(H2,35,36,37,38);3*3-7,11-13,15,18,37H,8-9H2,1-2H3,(H,30,36)(H2,31,32,33,34);9*1H2/t3*19-,20?,29?;3*17-,18?,28?;3*15-,18?,25?;;;;;;;;;/m000000000........./s1.
What are the key properties of tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane?
tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane has a molecular weight of 5169.02 g/mol, XLogP of 37.34, 69 rotatable bonds, 30 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for tris(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);tris(4-[3-cyano-4-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(3-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-hydroxycyclobutane-1-carboxamide);sulfane is sourced from PubChem (CID 167650161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).