N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide

C27H31FN8O4 — CID 167189266

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 167189266) has the molecular formula C27H31FN8O4 and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide
• PubChem CID: 167189266
• Molecular Formula: C27H31FN8O4
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.25
• IUPAC Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide
• SMILES: COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2[nH]c(Nc3cc(C)[nH]n3)cc(=O)c2O)CC1
• InChI: InChI=1S/C27H31FN8O4/c1-15-10-22(35-34-15)32-21-11-20(37)25(38)24(33-21)17-6-8-27(40-3,9-7-17)26(39)31-16(2)18-4-5-23(29-12-18)36-14-19(28)13-30-36/h4-5,10-14,16-17,38H,6-9H2,1-3H3,(H,31,39)(H3,32,33,34,35,37)/t16-,17?,27?/m0/s1
• InChIKey: AYZLZXIXMHAJKL-PHTBVNCWSA-N
• XLogP: 3.50
• TPSA: 162.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide (CID 167189266) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2[nH]c(Nc3cc(C)[nH]n3)cc(=O)c2O)CC1.

What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide?

The InChIKey is AYZLZXIXMHAJKL-PHTBVNCWSA-N. The full InChI is InChI=1S/C27H31FN8O4/c1-15-10-22(35-34-15)32-21-11-20(37)25(38)24(33-21)17-6-8-27(40-3,9-7-17)26(39)31-16(2)18-4-5-23(29-12-18)36-14-19(28)13-30-36/h4-5,10-14,16-17,38H,6-9H2,1-3H3,(H,31,39)(H3,32,33,34,35,37)/t16-,17?,27?/m0/s1.

What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide?

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 550.60 g/mol, XLogP of 3.50, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[3-hydroxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-1H-pyridin-2-yl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 167189266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).