N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide

C35H39ClN6O3 — CID 123776042

About N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide

N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 123776042) has the molecular formula C35H39ClN6O3 and a molecular weight of 627.19 g/mol. Its IUPAC name is N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 123776042
• Molecular Formula: C35H39ClN6O3
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.28
• IUPAC Name: N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(-c5ccnn5C)cc4)C(O)C3C3CCC3)ccc2Cl)cn1
• InChI: InChI=1S/C35H39ClN6O3/c1-21(2)39-31-14-12-26(20-37-31)34(44)40-29-19-25(11-13-28(29)36)35(45)42-18-16-27(33(43)32(42)24-5-4-6-24)22-7-9-23(10-8-22)30-15-17-38-41(30)3/h7-15,17,19-21,24,27,32-33,43H,4-6,16,18H2,1-3H3,(H,37,39)(H,40,44)
• InChIKey: ARNGEERLCRTHTO-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (CID 123776042) is N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(-c5ccnn5C)cc4)C(O)C3C3CCC3)ccc2Cl)cn1.

What is the InChIKey of N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is ARNGEERLCRTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN6O3/c1-21(2)39-31-14-12-26(20-37-31)34(44)40-29-19-25(11-13-28(29)36)35(45)42-18-16-27(33(43)32(42)24-5-4-6-24)22-7-9-23(10-8-22)30-15-17-38-41(30)3/h7-15,17,19-21,24,27,32-33,43H,4-6,16,18H2,1-3H3,(H,37,39)(H,40,44).

What are the key properties of N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?

N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 627.19 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[2-cyclobutyl-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123776042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).