N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C28H16BrClF4N6O — CID 19287409

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19287409) has the molecular formula C28H16BrClF4N6O and a molecular weight of 643.83 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19287409
• Molecular Formula: C28H16BrClF4N6O
• Molecular Weight: 643.83 g/mol
• Exact Mass: 642.02
• IUPAC Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1
• InChI: InChI=1S/C28H16BrClF4N6O/c29-19-14-39(13-18-20(30)6-3-7-21(18)31)38-26(19)36-27(41)23-12-25-35-22(11-24(28(32,33)34)40(25)37-23)17-9-8-15-4-1-2-5-16(15)10-17/h1-12,14H,13H2,(H,36,38,41)
• InChIKey: OPHRKVBPQIEUFE-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19287409) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1.

What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is OPHRKVBPQIEUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BrClF4N6O/c29-19-14-39(13-18-20(30)6-3-7-21(18)31)38-26(19)36-27(41)23-12-25-35-22(11-24(28(32,33)34)40(25)37-23)17-9-8-15-4-1-2-5-16(15)10-17/h1-12,14H,13H2,(H,36,38,41).

What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 643.83 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19287409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).