N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide

C35H30ClF2N7O2 — CID 11520598

About N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide

N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide (PubChem CID 11520598) has the molecular formula C35H30ClF2N7O2 and a molecular weight of 654.12 g/mol. Its IUPAC name is N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide
• PubChem CID: 11520598
• Molecular Formula: C35H30ClF2N7O2
• Molecular Weight: 654.12 g/mol
• Exact Mass: 653.21
• IUPAC Name: N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide
• SMILES: Cc1ccc(F)c(C(=O)Nc2cccc(-c3nn4ccccc4c3-c3ccnc(Nc4ccc(OCCN(C)C)c(Cl)c4)n3)c2)c1F
• InChI: InChI=1S/C35H30ClF2N7O2/c1-21-10-12-26(37)30(32(21)38)34(46)40-23-8-6-7-22(19-23)33-31(28-9-4-5-16-45(28)43-33)27-14-15-39-35(42-27)41-24-11-13-29(25(36)20-24)47-18-17-44(2)3/h4-16,19-20H,17-18H2,1-3H3,(H,40,46)(H,39,41,42)
• InChIKey: IURHJIDQJDOHML-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.12
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide (CID 11520598) is N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide.

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

The canonical SMILES for N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide is Cc1ccc(F)c(C(=O)Nc2cccc(-c3nn4ccccc4c3-c3ccnc(Nc4ccc(OCCN(C)C)c(Cl)c4)n3)c2)c1F.

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

The InChIKey is IURHJIDQJDOHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClF2N7O2/c1-21-10-12-26(37)30(32(21)38)34(46)40-23-8-6-7-22(19-23)33-31(28-9-4-5-16-45(28)43-33)27-14-15-39-35(42-27)41-24-11-13-29(25(36)20-24)47-18-17-44(2)3/h4-16,19-20H,17-18H2,1-3H3,(H,40,46)(H,39,41,42).

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

N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide has a molecular weight of 654.12 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 11520598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).