(2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide

C17H17ClF5N3O3 — CID 122513391

IUPAC(2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide
SMILESC[C@H]1[C@H](C(=O)Nc2cc(F)c(F)c(Cl)c2)CCN1C(=O)C(=O)N[C@H](C)C(F)(F)F
InChIInChI=1S/C17H17ClF5N3O3/c1-7-10(14(27)25-9-5-11(18)13(20)12(19)6-9)3-4-26(7)16(29)15(28)24-8(2)17(21,22)23/h5-8,10H,3-4H2,1-2H3,(H,24,28)(H,25,27)/t7-,8+,10+/m0/s1
InChIKeyLHBNONPHOIJHPG-QXFUBDJGSA-N
MW441.78 g/mol
LogP2.86
Rot. Bonds3

About (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide

(2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide (PubChem CID 122513391) has the molecular formula C17H17ClF5N3O3 and a molecular weight of 441.78 g/mol. Its IUPAC name is (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide
PubChem CID122513391
Molecular FormulaC17H17ClF5N3O3
Molecular Weight441.78 g/mol
Exact Mass441.09
IUPAC Name(2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide
SMILESC[C@H]1[C@H](C(=O)Nc2cc(F)c(F)c(Cl)c2)CCN1C(=O)C(=O)N[C@H](C)C(F)(F)F
InChIInChI=1S/C17H17ClF5N3O3/c1-7-10(14(27)25-9-5-11(18)13(20)12(19)6-9)3-4-26(7)16(29)15(28)24-8(2)17(21,22)23/h5-8,10H,3-4H2,1-2H3,(H,24,28)(H,25,27)/t7-,8+,10+/m0/s1
InChIKeyLHBNONPHOIJHPG-QXFUBDJGSA-N
XLogP2.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.78
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide
CID 122513388
1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155717879
tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155277076
2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 155268776
N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine
CID 155717851
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 107571616
N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294880
(2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide
CID 155717809
(2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride
CID 162132491
(2S,3S)-N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
CID 155277167
2-amino-N-(3,5-dichloro-4-fluorophenyl)cyclopentane-1-carboxamide
CID 107574334
(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide
CID 163269630

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide (CID 122513391) is (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide is C[C@H]1[C@H](C(=O)Nc2cc(F)c(F)c(Cl)c2)CCN1C(=O)C(=O)N[C@H](C)C(F)(F)F.
What is the InChIKey of (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide?
The InChIKey is LHBNONPHOIJHPG-QXFUBDJGSA-N. The full InChI is InChI=1S/C17H17ClF5N3O3/c1-7-10(14(27)25-9-5-11(18)13(20)12(19)6-9)3-4-26(7)16(29)15(28)24-8(2)17(21,22)23/h5-8,10H,3-4H2,1-2H3,(H,24,28)(H,25,27)/t7-,8+,10+/m0/s1.
What are the key properties of (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide?
(2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide has a molecular weight of 441.78 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122513391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).