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

C28H16Cl2F4N6O — CID 19461899

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

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19461899) has the molecular formula C28H16Cl2F4N6O and a molecular weight of 599.38 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19461899
• Molecular Formula: C28H16Cl2F4N6O
• Molecular Weight: 599.38 g/mol
• Exact Mass: 598.07
• IUPAC Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Cl)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12
• InChI: InChI=1S/C28H16Cl2F4N6O/c29-20-9-4-10-22(31)19(20)13-39-14-21(30)25(38-39)37-27(41)18-12-35-40-24(28(32,33)34)11-23(36-26(18)40)17-8-3-6-15-5-1-2-7-16(15)17/h1-12,14H,13H2,(H,37,38,41)
• InChIKey: HBXHHYWBFVIWQK-UHFFFAOYSA-N
• XLogP: 7.51
• 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	599.38
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19461899) is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Cl)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12.

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

The InChIKey is HBXHHYWBFVIWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2F4N6O/c29-20-9-4-10-22(31)19(20)13-39-14-21(30)25(38-39)37-27(41)18-12-35-40-24(28(32,33)34)11-23(36-26(18)40)17-8-3-6-15-5-1-2-7-16(15)17/h1-12,14H,13H2,(H,37,38,41).

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

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 599.38 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19461899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).