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

C31H21ClF2N6O2 — CID 44529421

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

N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 44529421) has the molecular formula C31H21ClF2N6O2 and a molecular weight of 583.00 g/mol. Its IUPAC name is N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 44529421
• Molecular Formula: C31H21ClF2N6O2
• Molecular Weight: 583.00 g/mol
• Exact Mass: 582.14
• IUPAC Name: N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• SMILES: COc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1Cl
• InChI: InChI=1S/C31H21ClF2N6O2/c1-42-26-12-11-20(17-21(26)32)37-31-35-14-13-24(38-31)28-25-10-2-3-15-40(25)39-29(28)18-6-4-7-19(16-18)36-30(41)27-22(33)8-5-9-23(27)34/h2-17H,1H3,(H,36,41)(H,35,37,38)
• InChIKey: TUHZENZKUYVMMG-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.00
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 44529421) is N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

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

The canonical SMILES for N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is COc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1Cl.

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

The InChIKey is TUHZENZKUYVMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF2N6O2/c1-42-26-12-11-20(17-21(26)32)37-31-35-14-13-24(38-31)28-25-10-2-3-15-40(25)39-29(28)18-6-4-7-19(16-18)36-30(41)27-22(33)8-5-9-23(27)34/h2-17H,1H3,(H,36,41)(H,35,37,38).

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

N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 583.00 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 44529421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).