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

C30H19ClF2N6O — CID 59513782

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

2-chloro-4-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 59513782) has the molecular formula C30H19ClF2N6O and a molecular weight of 552.97 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 59513782
• Molecular Formula: C30H19ClF2N6O
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.13
• IUPAC Name: 2-chloro-4-fluoro-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)c1ccc(F)cc1Cl
• InChI: InChI=1S/C30H19ClF2N6O/c31-24-17-20(33)10-11-23(24)29(40)35-21-7-3-5-18(15-21)28-27(26-9-1-2-14-39(26)38-28)25-12-13-34-30(37-25)36-22-8-4-6-19(32)16-22/h1-17H,(H,35,40)(H,34,36,37)
• InChIKey: YGTNFSLIYAWQET-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 59513782) is 2-chloro-4-fluoro-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-4-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The canonical SMILES for 2-chloro-4-fluoro-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)c1ccc(F)cc1Cl.

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

The InChIKey is YGTNFSLIYAWQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF2N6O/c31-24-17-20(33)10-11-23(24)29(40)35-21-7-3-5-18(15-21)28-27(26-9-1-2-14-39(26)38-28)25-12-13-34-30(37-25)36-22-8-4-6-19(32)16-22/h1-17H,(H,35,40)(H,34,36,37).

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

2-chloro-4-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 552.97 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 59513782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).