(3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C28H26Cl2F2N4O3 — CID 59249633

IUPAC(3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1NC(C(=O)Nc2ccc(C(N)=O)o2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H26Cl2F2N4O3/c1-27(2,3)12-20-28(13-33,16-8-7-14(29)11-18(16)31)22(15-5-4-6-17(30)23(15)32)24(35-20)26(38)36-21-10-9-19(39-21)25(34)37/h4-11,20,22,24,35H,12H2,1-3H3,(H2,34,37)(H,36,38)/t20-,22-,24?,28-/m0/s1
InChIKeyFXZPBRSKBNLKME-FFPQTSPJSA-N
MW575.44 g/mol
LogP5.92
Rot. Bonds6

About (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 59249633) has the molecular formula C28H26Cl2F2N4O3 and a molecular weight of 575.44 g/mol. Its IUPAC name is (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID59249633
Molecular FormulaC28H26Cl2F2N4O3
Molecular Weight575.44 g/mol
Exact Mass574.14
IUPAC Name(3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1NC(C(=O)Nc2ccc(C(N)=O)o2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H26Cl2F2N4O3/c1-27(2,3)12-20-28(13-33,16-8-7-14(29)11-18(16)31)22(15-5-4-6-17(30)23(15)32)24(35-20)26(38)36-21-10-9-19(39-21)25(34)37/h4-11,20,22,24,35H,12H2,1-3H3,(H2,34,37)(H,36,38)/t20-,22-,24?,28-/m0/s1
InChIKeyFXZPBRSKBNLKME-FFPQTSPJSA-N
XLogP5.92
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.44
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
2-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 59249266
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide
CID 150856287
(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249502
(2R,3S,4R,5S)-N-(6-carbamoylnaphthalen-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 53358943
methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate
CID 77445534
3-[[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 148936526
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide
CID 129084020
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxamide
CID 143958678
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 59249325

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 59249633) is (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1NC(C(=O)Nc2ccc(C(N)=O)o2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is FXZPBRSKBNLKME-FFPQTSPJSA-N. The full InChI is InChI=1S/C28H26Cl2F2N4O3/c1-27(2,3)12-20-28(13-33,16-8-7-14(29)11-18(16)31)22(15-5-4-6-17(30)23(15)32)24(35-20)26(38)36-21-10-9-19(39-21)25(34)37/h4-11,20,22,24,35H,12H2,1-3H3,(H2,34,37)(H,36,38)/t20-,22-,24?,28-/m0/s1.
What are the key properties of (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 575.44 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).