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

C29H32FN9O2 — CID 164829914

About 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

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 (PubChem CID 164829914) has the molecular formula C29H32FN9O2 and a molecular weight of 557.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164829914
• Molecular Formula: C29H32FN9O2
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.27
• IUPAC Name: 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
• SMILES: COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1
• InChI: InChI=1S/C29H32FN9O2/c1-17-11-24(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/h5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38)/t19-,20?,29?/m0/s1
• InChIKey: JUGDQGUAHSRUMW-QORSJFMISA-N
• XLogP: 4.68
• TPSA: 146.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 164829914) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.

What is the InChIKey of 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?

The InChIKey is JUGDQGUAHSRUMW-QORSJFMISA-N. The full InChI is InChI=1S/C29H32FN9O2/c1-17-11-24(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/h5-6,11-12,14-16,19-20H,7-10H2,1-4H3,(H,34,40)(H2,35,36,37,38)/t19-,20?,29?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 557.63 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164829914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).