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

C114H101F6N27O6S3 — CID 167619781

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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne

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 (PubChem CID 167619781) has the molecular formula C114H101F6N27O6S3 and a molecular weight of 2155.43 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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167619781
• Molecular Formula: C114H101F6N27O6S3
• Molecular Weight: 2155.43 g/mol
• Exact Mass: 2153.75
• IUPAC Name: 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
• SMILES: C#CC#CC#CC#CC.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC.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
• InChI: InChI=1S/2C28H29F2N9O2.C28H27F2N9O2.C11H4.C10H2.C9H4.3H2S/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;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;;;/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);1H,2H3;1-2H;1H,2H3;3*1H2/t2*17-,18?,28?;17-,28?;;;;;;/m000....../s1
• InChIKey: MGTOCOAHFVQTBQ-CXXPVNPPSA-N
• XLogP: 15.34
• TPSA: 439.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2155.43
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne?

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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne (CID 167619781) 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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne.

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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne?

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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne is C#CC#CC#CC#CC.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC.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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne?

The InChIKey is MGTOCOAHFVQTBQ-CXXPVNPPSA-N. The full InChI is InChI=1S/2C28H29F2N9O2.C28H27F2N9O2.C11H4.C10H2.C9H4.3H2S/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;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;;;/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);1H,2H3;1-2H;1H,2H3;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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne?

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 has a molecular weight of 2155.43 g/mol, XLogP of 15.34, 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;deca-1,3,5,7,9-pentayne;nona-1,3,5,7-tetrayne;sulfane;undeca-1,3,5,7,9-pentayne is sourced from PubChem (CID 167619781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).