4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide

C26H25BrClF2N7O — CID 162579559

About 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide

4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide (PubChem CID 162579559) has the molecular formula C26H25BrClF2N7O and a molecular weight of 604.89 g/mol. Its IUPAC name is 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide
• PubChem CID: 162579559
• Molecular Formula: C26H25BrClF2N7O
• Molecular Weight: 604.89 g/mol
• Exact Mass: 603.10
• IUPAC Name: 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide
• SMILES: CC(F)(F)c1cc(Cl)ccc1NC(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
• InChI: InChI=1S/C26H25BrClF2N7O/c1-26(29,30)19-11-18(28)4-5-21(19)35-25(38)36-9-6-17(7-10-36)22-12-23(32-14-16-3-2-8-31-13-16)37-24(34-22)20(27)15-33-37/h2-5,8,11-13,15,17,32H,6-7,9-10,14H2,1H3,(H,35,38)
• InChIKey: QGFHJAGLPKJUCY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.89
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide?

The IUPAC name of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide (CID 162579559) is 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide is CC(F)(F)c1cc(Cl)ccc1NC(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.

What is the InChIKey of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide?

The InChIKey is QGFHJAGLPKJUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClF2N7O/c1-26(29,30)19-11-18(28)4-5-21(19)35-25(38)36-9-6-17(7-10-36)22-12-23(32-14-16-3-2-8-31-13-16)37-24(34-22)20(27)15-33-37/h2-5,8,11-13,15,17,32H,6-7,9-10,14H2,1H3,(H,35,38).

What are the key properties of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide?

4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 604.89 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 162579559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).