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

C26H25BrClFN6O — CID 21066012

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

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide (PubChem CID 21066012) has the molecular formula C26H25BrClFN6O and a molecular weight of 571.88 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
• PubChem CID: 21066012
• Molecular Formula: C26H25BrClFN6O
• Molecular Weight: 571.88 g/mol
• Exact Mass: 570.09
• IUPAC Name: 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
• SMILES: O=C(NCc1cccc(F)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C26H25BrClFN6O/c27-21-15-32-35-24(12-23(33-25(21)35)20-8-1-2-9-22(20)28)30-14-18-6-4-10-34(16-18)26(36)31-13-17-5-3-7-19(29)11-17/h1-3,5,7-9,11-12,15,18,30H,4,6,10,13-14,16H2,(H,31,36)
• InChIKey: OZBRGCBVXKBSTI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.88
LogP ≤ 5	5.99
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-fluorophenyl)methyl]piperidine-1-carboxamide?

The IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide (CID 21066012) is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(3-fluorophenyl)methyl]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-fluorophenyl)methyl]piperidine-1-carboxamide?

The canonical SMILES for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide is O=C(NCc1cccc(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-fluorophenyl)methyl]piperidine-1-carboxamide?

The InChIKey is OZBRGCBVXKBSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClFN6O/c27-21-15-32-35-24(12-23(33-25(21)35)20-8-1-2-9-22(20)28)30-14-18-6-4-10-34(16-18)26(36)31-13-17-5-3-7-19(29)11-17/h1-3,5,7-9,11-12,15,18,30H,4,6,10,13-14,16H2,(H,31,36).

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

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide has a molecular weight of 571.88 g/mol, XLogP of 5.99, 6 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-fluorophenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 21066012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).