N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide

C24H19ClF3N5O3 — CID 166662324

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide (PubChem CID 166662324) has the molecular formula C24H19ClF3N5O3 and a molecular weight of 517.90 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide
• PubChem CID: 166662324
• Molecular Formula: C24H19ClF3N5O3
• Molecular Weight: 517.90 g/mol
• Exact Mass: 517.11
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@H](F)C2)c(-c2cnc3c(c2)C(=O)NC3)c1
• InChI: InChI=1S/C24H19ClF3N5O3/c25-24(27,28)36-17-3-1-16(2-4-17)32-22(34)14-8-18(21(30-10-14)33-6-5-15(26)12-33)13-7-19-20(29-9-13)11-31-23(19)35/h1-4,7-10,15H,5-6,11-12H2,(H,31,35)(H,32,34)/t15-/m0/s1
• InChIKey: PIPVFMBXQYTTBD-HNNXBMFYSA-N
• XLogP: 4.36
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.90
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide (CID 166662324) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@H](F)C2)c(-c2cnc3c(c2)C(=O)NC3)c1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide?

The InChIKey is PIPVFMBXQYTTBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O3/c25-24(27,28)36-17-3-1-16(2-4-17)32-22(34)14-8-18(21(30-10-14)33-6-5-15(26)12-33)13-7-19-20(29-9-13)11-31-23(19)35/h1-4,7-10,15H,5-6,11-12H2,(H,31,35)(H,32,34)/t15-/m0/s1.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide has a molecular weight of 517.90 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 166662324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).