3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide

C25H22BrClF2N6O — CID 21066005

About 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide (PubChem CID 21066005) has the molecular formula C25H22BrClF2N6O and a molecular weight of 575.85 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
• PubChem CID: 21066005
• Molecular Formula: C25H22BrClF2N6O
• Molecular Weight: 575.85 g/mol
• Exact Mass: 574.07
• IUPAC Name: 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C25H22BrClF2N6O/c26-18-13-31-35-23(11-22(33-24(18)35)17-5-1-2-6-19(17)27)30-12-15-4-3-9-34(14-15)25(36)32-16-7-8-20(28)21(29)10-16/h1-2,5-8,10-11,13,15,30H,3-4,9,12,14H2,(H,32,36)
• InChIKey: MQAMICCLFOBRKP-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.85
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide?

The IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide (CID 21066005) is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide.

What is the SMILES notation for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide?

The canonical SMILES for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide is O=C(Nc1ccc(F)c(F)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.

What is the InChIKey of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide?

The InChIKey is MQAMICCLFOBRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClF2N6O/c26-18-13-31-35-23(11-22(33-24(18)35)17-5-1-2-6-19(17)27)30-12-15-4-3-9-34(14-15)25(36)32-16-7-8-20(28)21(29)10-16/h1-2,5-8,10-11,13,15,30H,3-4,9,12,14H2,(H,32,36).

What are the key properties of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide?

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 575.85 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 21066005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).