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

C84H91F6N27O6S3 — CID 167563766

IUPACbis(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
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(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.S.S.S
InChIInChI=1S/2C28H29F2N9O2.C28H27F2N9O2.3H2S/c3*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;;;/h2*4-5,10-11,13-15,17-18H,6-9H2,1-3H3,(H,34,40)(H2,35,36,37,38);4-6,10-11,13-15,17H,7-9H2,1-3H3,(H,34,40)(H2,35,36,37,38);3*1H2/t2*17-,18?,28?;17-,28?;;;/m000.../s1
InChIKeyDZYGMFZVVSKMQY-XITZHUIDSA-N
MW1785.02 g/mol
LogP13.77
Rot. Bonds24

About 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

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 (PubChem CID 167563766) has the molecular formula C84H91F6N27O6S3 and a molecular weight of 1785.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID167563766
Molecular FormulaC84H91F6N27O6S3
Molecular Weight1785.02 g/mol
Exact Mass1783.67
IUPAC Namebis(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
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(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.S.S.S
InChIInChI=1S/2C28H29F2N9O2.C28H27F2N9O2.3H2S/c3*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;;;/h2*4-5,10-11,13-15,17-18H,6-9H2,1-3H3,(H,34,40)(H2,35,36,37,38);4-6,10-11,13-15,17H,7-9H2,1-3H3,(H,34,40)(H2,35,36,37,38);3*1H2/t2*17-,18?,28?;17-,28?;;;/m000.../s1
InChIKeyDZYGMFZVVSKMQY-XITZHUIDSA-N
XLogP13.77
TPSA439.29 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001785.02
LogP ≤ 513.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
CID 129073633
4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
CID 129088597
4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide
CID 145307270
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
5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 155329739
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
CID 155329740
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide
CID 155329741
2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 155329743
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
CID 155329750
4-[3,4-diamino-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 155329761
2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 155329767
4-[5-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
CID 155329771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(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.S.S.S.
What is the InChIKey of 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?
The InChIKey is DZYGMFZVVSKMQY-XITZHUIDSA-N. The full InChI is InChI=1S/2C28H29F2N9O2.C28H27F2N9O2.3H2S/c3*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;;;/h2*4-5,10-11,13-15,17-18H,6-9H2,1-3H3,(H,34,40)(H2,35,36,37,38);4-6,10-11,13-15,17H,7-9H2,1-3H3,(H,34,40)(H2,35,36,37,38);3*1H2/t2*17-,18?,28?;17-,28?;;;/m000.../s1.
What are the key properties of 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?
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 has a molecular weight of 1785.02 g/mol, XLogP of 13.77, 24 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167563766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).