(2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide

C26H24F4N4O2 — CID 154606259

About (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide

(2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 154606259) has the molecular formula C26H24F4N4O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 154606259
• Molecular Formula: C26H24F4N4O2
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.18
• IUPAC Name: (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@]1([C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)CCCN1C(=O)c1cccc(-c2cn[nH]c2)c1
• InChI: InChI=1S/C26H24F4N4O2/c27-21-12-19(26(28,29)30)7-8-20(21)22(15-5-6-15)25(24(31)36)9-2-10-34(25)23(35)17-4-1-3-16(11-17)18-13-32-33-14-18/h1,3-4,7-8,11-15,22H,2,5-6,9-10H2,(H2,31,36)(H,32,33)/t22-,25+/m1/s1
• InChIKey: OALRNIMYXMSDAU-RDGATRHJSA-N
• XLogP: 4.89
• TPSA: 92.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide (CID 154606259) is (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@]1([C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)CCCN1C(=O)c1cccc(-c2cn[nH]c2)c1.

What is the InChIKey of (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is OALRNIMYXMSDAU-RDGATRHJSA-N. The full InChI is InChI=1S/C26H24F4N4O2/c27-21-12-19(26(28,29)30)7-8-20(21)22(15-5-6-15)25(24(31)36)9-2-10-34(25)23(35)17-4-1-3-16(11-17)18-13-32-33-14-18/h1,3-4,7-8,11-15,22H,2,5-6,9-10H2,(H2,31,36)(H,32,33)/t22-,25+/m1/s1.

What are the key properties of (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide?

(2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154606259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).