2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C37H33F2N7O — CID 67161400

About 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 67161400) has the molecular formula C37H33F2N7O and a molecular weight of 629.72 g/mol. Its IUPAC name is 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 67161400
• Molecular Formula: C37H33F2N7O
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.27
• IUPAC Name: 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• SMILES: CC(C)N1CCC(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6cccc(F)c6F)c5)nc5ccccn45)n3)cc2)C1
• InChI: InChI=1S/C37H33F2N7O/c1-23(2)45-20-17-26(22-45)24-12-14-27(15-13-24)42-37-40-18-16-31(43-37)35-34(44-32-11-3-4-19-46(32)35)25-7-5-8-28(21-25)41-36(47)29-9-6-10-30(38)33(29)39/h3-16,18-19,21,23,26H,17,20,22H2,1-2H3,(H,41,47)(H,40,42,43)
• InChIKey: LNSAEBPUFUMPOL-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

The IUPAC name of 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 67161400) is 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

What is the SMILES notation for 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

The canonical SMILES for 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is CC(C)N1CCC(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6cccc(F)c6F)c5)nc5ccccn45)n3)cc2)C1.

What is the InChIKey of 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

The InChIKey is LNSAEBPUFUMPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N7O/c1-23(2)45-20-17-26(22-45)24-12-14-27(15-13-24)42-37-40-18-16-31(43-37)35-34(44-32-11-3-4-19-46(32)35)25-7-5-8-28(21-25)41-36(47)29-9-6-10-30(38)33(29)39/h3-16,18-19,21,23,26H,17,20,22H2,1-2H3,(H,41,47)(H,40,42,43).

What are the key properties of 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 629.72 g/mol, XLogP of 7.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 67161400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).