(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide

C20H19F7N6O3 — CID 155277186

IUPAC(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide
SMILESC[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)F)c2F)CCN1C(=O)C(=O)N[C@@H](CC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C20H19F7N6O3/c1-8-9(17(34)29-11-3-2-10(21)14(15(11)22)16(23)24)4-5-33(8)19(36)18(35)30-12(6-20(25,26)27)13-7-28-32-31-13/h2-3,7-9,12,16H,4-6H2,1H3,(H,29,34)(H,30,35)(H,28,31,32)/t8-,9-,12-/m0/s1
InChIKeyWOQNCGMIBIWKDY-AUTRQRHGSA-N
MW524.40 g/mol
LogP3.01
Rot. Bonds6

About (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide

(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide (PubChem CID 155277186) has the molecular formula C20H19F7N6O3 and a molecular weight of 524.40 g/mol. Its IUPAC name is (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide
PubChem CID155277186
Molecular FormulaC20H19F7N6O3
Molecular Weight524.40 g/mol
Exact Mass524.14
IUPAC Name(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide
SMILESC[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)F)c2F)CCN1C(=O)C(=O)N[C@@H](CC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C20H19F7N6O3/c1-8-9(17(34)29-11-3-2-10(21)14(15(11)22)16(23)24)4-5-33(8)19(36)18(35)30-12(6-20(25,26)27)13-7-28-32-31-13/h2-3,7-9,12,16H,4-6H2,1H3,(H,29,34)(H,30,35)(H,28,31,32)/t8-,9-,12-/m0/s1
InChIKeyWOQNCGMIBIWKDY-AUTRQRHGSA-N
XLogP3.01
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide (CID 155277186) is (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide is C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)F)c2F)CCN1C(=O)C(=O)N[C@@H](CC(F)(F)F)c1cn[nH]n1.
What is the InChIKey of (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide?
The InChIKey is WOQNCGMIBIWKDY-AUTRQRHGSA-N. The full InChI is InChI=1S/C20H19F7N6O3/c1-8-9(17(34)29-11-3-2-10(21)14(15(11)22)16(23)24)4-5-33(8)19(36)18(35)30-12(6-20(25,26)27)13-7-28-32-31-13/h2-3,7-9,12,16H,4-6H2,1H3,(H,29,34)(H,30,35)(H,28,31,32)/t8-,9-,12-/m0/s1.
What are the key properties of (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide?
(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide has a molecular weight of 524.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-2-methyl-1-[2-oxo-2-[[(1S)-3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155277186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).