N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide

C27H25ClN4O4 — CID 170083866

About N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide

N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide (PubChem CID 170083866) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide
• PubChem CID: 170083866
• Molecular Formula: C27H25ClN4O4
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide
• SMILES: CC1(Nc2c(NC=O)cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC(O)C1
• InChI: InChI=1S/C27H25ClN4O4/c1-27(10-9-16(34)12-27)32-24-22(31-15-33)14-30-26-23(24)20(13-29-26)25(35)19-8-7-18(11-21(19)28)36-17-5-3-2-4-6-17/h2-8,11,13-16,34H,9-10,12H2,1H3,(H,31,33)(H2,29,30,32)
• InChIKey: HORBFOQZEPXIEM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 116.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide?

The IUPAC name of N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide (CID 170083866) is N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide.

What is the SMILES notation for N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide?

The canonical SMILES for N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide is CC1(Nc2c(NC=O)cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC(O)C1.

What is the InChIKey of N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide?

The InChIKey is HORBFOQZEPXIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-27(10-9-16(34)12-27)32-24-22(31-15-33)14-30-26-23(24)20(13-29-26)25(35)19-8-7-18(11-21(19)28)36-17-5-3-2-4-6-17/h2-8,11,13-16,34H,9-10,12H2,1H3,(H,31,33)(H2,29,30,32).

What are the key properties of N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide?

N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide has a molecular weight of 504.97 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide is sourced from PubChem (CID 170083866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).