2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide

C27H34F3N5O2 — CID 15948015

About 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide

2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide (PubChem CID 15948015) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide
• PubChem CID: 15948015
• Molecular Formula: C27H34F3N5O2
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.27
• IUPAC Name: 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide
• SMILES: CC(C)(C(N)=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
• InChI: InChI=1S/C27H34F3N5O2/c1-26(2,25(31)37)34-13-10-19(11-14-34)35-23(17-7-8-17)21(15-32-35)24(36)33-12-9-18(16-33)20-5-3-4-6-22(20)27(28,29)30/h3-6,15,17-19H,7-14,16H2,1-2H3,(H2,31,37)/t18-/m1/s1
• InChIKey: ZSIUFYVGHPXLIY-GOSISDBHSA-N
• XLogP: 4.31
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide?

The IUPAC name of 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide (CID 15948015) is 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide?

The canonical SMILES for 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide is CC(C)(C(N)=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.

What is the InChIKey of 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide?

The InChIKey is ZSIUFYVGHPXLIY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-26(2,25(31)37)34-13-10-19(11-14-34)35-23(17-7-8-17)21(15-32-35)24(36)33-12-9-18(16-33)20-5-3-4-6-22(20)27(28,29)30/h3-6,15,17-19H,7-14,16H2,1-2H3,(H2,31,37)/t18-/m1/s1.

What are the key properties of 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide?

2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide has a molecular weight of 517.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 15948015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).