1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H23F3N6O — CID 118356201

About 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356201) has the molecular formula C28H23F3N6O and a molecular weight of 516.53 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 118356201
• Molecular Formula: C28H23F3N6O
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccccn3)c2)c1
• InChI: InChI=1S/C28H23F3N6O/c29-28(30,31)25-15-24(37(36-25)22-8-3-5-19(13-22)16-32)27(38)35-21-7-4-6-20(14-21)26(34-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26,34H,10-11,17H2,(H,35,38)
• InChIKey: BPXHGFPJMCRTGG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356201) is 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccccn3)c2)c1.

What is the InChIKey of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is BPXHGFPJMCRTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O/c29-28(30,31)25-15-24(37(36-25)22-8-3-5-19(13-22)16-32)27(38)35-21-7-4-6-20(14-21)26(34-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26,34H,10-11,17H2,(H,35,38).

What are the key properties of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).