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

C28H29F2N5O2 — CID 118059684

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

N-cyclopropyl-5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide (PubChem CID 118059684) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-cyclopropyl-5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide
• PubChem CID: 118059684
• Molecular Formula: C28H29F2N5O2
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-cyclopropyl-5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)NC4CC4)nc3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C28H29F2N5O2/c1-16-25(17(2)37-34-16)20-11-24-26(32-13-20)22(15-35(24)14-18-7-9-28(29,30)10-8-18)19-3-6-23(31-12-19)27(36)33-21-4-5-21/h3,6,11-13,15,18,21H,4-5,7-10,14H2,1-2H3,(H,33,36)
• InChIKey: CEBZXYTVAUBTOT-UHFFFAOYSA-N
• XLogP: 6.09
• 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	505.57
LogP ≤ 5	6.09
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-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide?

The IUPAC name of N-cyclopropyl-5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide (CID 118059684) is N-cyclopropyl-5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide.

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

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

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

The InChIKey is CEBZXYTVAUBTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-16-25(17(2)37-34-16)20-11-24-26(32-13-20)22(15-35(24)14-18-7-9-28(29,30)10-8-18)19-3-6-23(31-12-19)27(36)33-21-4-5-21/h3,6,11-13,15,18,21H,4-5,7-10,14H2,1-2H3,(H,33,36).

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

N-cyclopropyl-5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118059684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).