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

C28H29F2N5O2 — CID 118059837

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

N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide (PubChem CID 118059837) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
• PubChem CID: 118059837
• Molecular Formula: C28H29F2N5O2
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(C(=O)NC2CC2)cn1
• InChI: InChI=1S/C28H29F2N5O2/c1-16-25(17(2)37-34-16)20-12-23-21(11-18-7-9-28(29,30)10-8-18)15-35(26(23)32-14-20)24-6-3-19(13-31-24)27(36)33-22-4-5-22/h3,6,12-15,18,22H,4-5,7-11H2,1-2H3,(H,33,36)
• InChIKey: KZJAXVSISFTEJX-UHFFFAOYSA-N
• XLogP: 5.95
• 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	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide (CID 118059837) is N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide is Cc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(C(=O)NC2CC2)cn1.

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

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

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

N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118059837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).