(2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C21H21F5N6O3 — CID 155277122

About (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

(2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 155277122) has the molecular formula C21H21F5N6O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 155277122
• Molecular Formula: C21H21F5N6O3
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.16
• IUPAC Name: (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
• SMILES: C[C@H]1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)C(=O)NC1(c2cn[nH]n2)CC(C(F)F)C1
• InChI: InChI=1S/C21H21F5N6O3/c1-9-12(18(33)28-11-4-13(22)16(24)14(23)5-11)2-3-32(9)20(35)19(34)29-21(15-8-27-31-30-15)6-10(7-21)17(25)26/h4-5,8-10,12,17H,2-3,6-7H2,1H3,(H,28,33)(H,29,34)(H,27,30,31)/t9-,10?,12-,21?/m0/s1
• InChIKey: JIVCDKCMHYUJMH-UXGDSMOMSA-N
• XLogP: 2.08
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 155277122) is (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is C[C@H]1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)C(=O)NC1(c2cn[nH]n2)CC(C(F)F)C1.

What is the InChIKey of (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is JIVCDKCMHYUJMH-UXGDSMOMSA-N. The full InChI is InChI=1S/C21H21F5N6O3/c1-9-12(18(33)28-11-4-13(22)16(24)14(23)5-11)2-3-32(9)20(35)19(34)29-21(15-8-27-31-30-15)6-10(7-21)17(25)26/h4-5,8-10,12,17H,2-3,6-7H2,1H3,(H,28,33)(H,29,34)(H,27,30,31)/t9-,10?,12-,21?/m0/s1.

What are the key properties of (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

(2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155277122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).