1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H17Cl2F4N5O2 — CID 164863086

About 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 164863086) has the molecular formula C22H17Cl2F4N5O2 and a molecular weight of 530.31 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 164863086
• Molecular Formula: C22H17Cl2F4N5O2
• Molecular Weight: 530.31 g/mol
• Exact Mass: 529.07
• IUPAC Name: 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(Nc1cnc(C(=O)N2CCCC2)c(Cl)c1)c1cnn(Cc2cccc(F)c2Cl)c1C(F)(F)F
• InChI: InChI=1S/C22H17Cl2F4N5O2/c23-15-8-13(9-29-18(15)21(35)32-6-1-2-7-32)31-20(34)14-10-30-33(19(14)22(26,27)28)11-12-4-3-5-16(25)17(12)24/h3-5,8-10H,1-2,6-7,11H2,(H,31,34)
• InChIKey: CRJFRIRIVRHHHA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.31
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 164863086) is 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(C(=O)N2CCCC2)c(Cl)c1)c1cnn(Cc2cccc(F)c2Cl)c1C(F)(F)F.

What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is CRJFRIRIVRHHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F4N5O2/c23-15-8-13(9-29-18(15)21(35)32-6-1-2-7-32)31-20(34)14-10-30-33(19(14)22(26,27)28)11-12-4-3-5-16(25)17(12)24/h3-5,8-10H,1-2,6-7,11H2,(H,31,34).

What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 530.31 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164863086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).