(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide

C21H28F5N5O5 — CID 177377312

IUPAC(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H28F5N5O5/c1-20(2,3)14(30-18(35)21(24,25)26)17(34)31-9-12(36-19(22)23)7-13(31)16(33)29-11(8-27)6-10-4-5-28-15(10)32/h10-14,19H,4-7,9H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)/t10-,11-,12+,13-,14+/m0/s1
InChIKeyFOLDBAVMYDFVHK-PDWCTOEPSA-N
MW525.48 g/mol
LogP0.82
Rot. Bonds8

About (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177377312) has the molecular formula C21H28F5N5O5 and a molecular weight of 525.48 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID177377312
Molecular FormulaC21H28F5N5O5
Molecular Weight525.48 g/mol
Exact Mass525.20
IUPAC Name(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H28F5N5O5/c1-20(2,3)14(30-18(35)21(24,25)26)17(34)31-9-12(36-19(22)23)7-13(31)16(33)29-11(8-27)6-10-4-5-28-15(10)32/h10-14,19H,4-7,9H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)/t10-,11-,12+,13-,14+/m0/s1
InChIKeyFOLDBAVMYDFVHK-PDWCTOEPSA-N
XLogP0.82
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 177377312) is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FOLDBAVMYDFVHK-PDWCTOEPSA-N. The full InChI is InChI=1S/C21H28F5N5O5/c1-20(2,3)14(30-18(35)21(24,25)26)17(34)31-9-12(36-19(22)23)7-13(31)16(33)29-11(8-27)6-10-4-5-28-15(10)32/h10-14,19H,4-7,9H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)/t10-,11-,12+,13-,14+/m0/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 525.48 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethoxy)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177377312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).