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

C58H68F2N18O4S2 — CID 167613138

About 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

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 (PubChem CID 167613138) has the molecular formula C58H68F2N18O4S2 and a molecular weight of 1183.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167613138
• Molecular Formula: C58H68F2N18O4S2
• Molecular Weight: 1183.43 g/mol
• Exact Mass: 1182.51
• IUPAC Name: 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
• SMILES: 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.S.S
• InChI: InChI=1S/2C29H32FN9O2.2H2S/c2*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;;/h2*5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38);2*1H2/t2*19-,20?,29?;;/m00../s1
• InChIKey: LIUHHBRFSPJIFG-PNKHLFJVSA-N
• XLogP: 9.58
• TPSA: 292.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1183.43
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.S.S.

What is the InChIKey of 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?

The InChIKey is LIUHHBRFSPJIFG-PNKHLFJVSA-N. The full InChI is InChI=1S/2C29H32FN9O2.2H2S/c2*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;;/h2*5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38);2*1H2/t2*19-,20?,29?;;/m00../s1.

What are the key properties of 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?

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 has a molecular weight of 1183.43 g/mol, XLogP of 9.58, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167613138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).