N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide

C29H32FN5O2 — CID 130277997

About N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide

N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide (PubChem CID 130277997) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide
• PubChem CID: 130277997
• Molecular Formula: C29H32FN5O2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.25
• IUPAC Name: N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)NC4CC4)nc3)cn(CC3CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C29H32FN5O2/c1-17-26(18(2)37-34-17)21-12-25-27(32-14-21)23(16-35(25)15-19-8-10-29(3,30)11-9-19)20-4-7-24(31-13-20)28(36)33-22-5-6-22/h4,7,12-14,16,19,22H,5-6,8-11,15H2,1-3H3,(H,33,36)
• InChIKey: QUVWMUWSTCHFRS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide?

The IUPAC name of N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide (CID 130277997) is N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide?

The canonical SMILES for N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)NC4CC4)nc3)cn(CC3CCC(C)(F)CC3)c2c1.

What is the InChIKey of N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide?

The InChIKey is QUVWMUWSTCHFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-17-26(18(2)37-34-17)21-12-25-27(32-14-21)23(16-35(25)15-19-8-10-29(3,30)11-9-19)20-4-7-24(31-13-20)28(36)33-22-5-6-22/h4,7,12-14,16,19,22H,5-6,8-11,15H2,1-3H3,(H,33,36).

What are the key properties of N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide?

N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 130277997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).