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

C34H39N7O2 — CID 118144241

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

N-[2-(cyclopropylamino)-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118144241) has the molecular formula C34H39N7O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 118144241
• Molecular Formula: C34H39N7O2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.32
• IUPAC Name: N-[2-(cyclopropylamino)-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(-c5cnn(C)c5)cc4)CC3)ccc2NC2CC2)cn1
• InChI: InChI=1S/C34H39N7O2/c1-22(2)37-32-13-9-27(19-35-32)33(42)39-31-18-26(8-12-30(31)38-29-10-11-29)34(43)41-16-14-25(15-17-41)23-4-6-24(7-5-23)28-20-36-40(3)21-28/h4-9,12-13,18-22,25,29,38H,10-11,14-17H2,1-3H3,(H,35,37)(H,39,42)
• InChIKey: AVNYBNSRSLGYLO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclopropylamino)-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (CID 118144241) is N-[2-(cyclopropylamino)-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-(cyclopropylamino)-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(-c5cnn(C)c5)cc4)CC3)ccc2NC2CC2)cn1.

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

The InChIKey is AVNYBNSRSLGYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O2/c1-22(2)37-32-13-9-27(19-35-32)33(42)39-31-18-26(8-12-30(31)38-29-10-11-29)34(43)41-16-14-25(15-17-41)23-4-6-24(7-5-23)28-20-36-40(3)21-28/h4-9,12-13,18-22,25,29,38H,10-11,14-17H2,1-3H3,(H,35,37)(H,39,42).

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

N-[2-(cyclopropylamino)-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 577.73 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118144241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).