2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

C30H18ClF3N6O — CID 44529262

About 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44529262) has the molecular formula C30H18ClF3N6O and a molecular weight of 570.96 g/mol. Its IUPAC name is 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 44529262
• Molecular Formula: C30H18ClF3N6O
• Molecular Weight: 570.96 g/mol
• Exact Mass: 570.12
• IUPAC Name: 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1c(F)ccc(F)c1Cl
• InChI: InChI=1S/C30H18ClF3N6O/c31-27-22(34)11-10-21(33)25(27)29(41)36-19-7-3-5-17(15-19)28-26(24-9-1-2-14-40(24)39-28)23-12-13-35-30(38-23)37-20-8-4-6-18(32)16-20/h1-16H,(H,36,41)(H,35,37,38)
• InChIKey: GUPQPFCZBOBSQP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.96
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The IUPAC name of 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44529262) is 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The canonical SMILES for 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1c(F)ccc(F)c1Cl.

What is the InChIKey of 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The InChIKey is GUPQPFCZBOBSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF3N6O/c31-27-22(34)11-10-21(33)25(27)29(41)36-19-7-3-5-17(15-19)28-26(24-9-1-2-14-40(24)39-28)23-12-13-35-30(38-23)37-20-8-4-6-18(32)16-20/h1-16H,(H,36,41)(H,35,37,38).

What are the key properties of 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 570.96 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3,6-difluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).