3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide

C22H29FN4O3 — CID 44565254

IUPAC3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide
SMILESCOc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C22H29FN4O3/c1-22(2,25-12-21(29)27-13-15(23)8-16(27)11-24)10-20(28)26-19-9-18(19)14-4-6-17(30-3)7-5-14/h4-7,15-16,18-19,25H,8-10,12-13H2,1-3H3,(H,26,28)/t15-,16-,18+,19-/m0/s1
InChIKeyKLUHQYUTDOJTMN-DKKFBQAASA-N
MW416.50 g/mol
LogP1.89
Rot. Bonds8

About 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide

3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide (PubChem CID 44565254) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide
PubChem CID44565254
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide
SMILESCOc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C22H29FN4O3/c1-22(2,25-12-21(29)27-13-15(23)8-16(27)11-24)10-20(28)26-19-9-18(19)14-4-6-17(30-3)7-5-14/h4-7,15-16,18-19,25H,8-10,12-13H2,1-3H3,(H,26,28)/t15-,16-,18+,19-/m0/s1
InChIKeyKLUHQYUTDOJTMN-DKKFBQAASA-N
XLogP1.89
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide with MolForge

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895807
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895830
3-{[2-(4-Methoxyphenyl)ethyl]amino}-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2854580
(S)-3-Amino-4-((S)-2-cyano-pyrrolidin-1-yl)-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-4-oxo-butyramide
CID 24784426
(2S,4S)-1-{N-[2-(3,4-Dimethoxyphenyl)ethyl]glycyl}-4-fluoropyrrolidine-2-carbonitrile
CID 44560157
3-({2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-(3,4-di-methoxyphenyl)cyclopropyl]butanamide
CID 44565536
(S)-3-(2-(2-cyanopyrrolidin-1-yl)-2-oxoethylamino)-N-(3,4-dimethoxyphenethyl)-3-methylbutanamide
CID 44418225
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-(3-methoxyphenyl)cyclopropyl]butanamide
CID 44565274
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]butanamide
CID 44565275
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-(3-trifluoromethoxyphenyl)cyclopropyl]butanamide
CID 44565276
3-({2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-(3-trifluoromethoxyphenyl)cyclopropyl]butanamide
CID 44565513
cyclo[Asu(CF3)(CF3)-D-Tyr(Me)-aIle-D-Pro]
CID 56678744

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide?
The IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide (CID 44565254) is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide.
What is the SMILES notation for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide?
The canonical SMILES for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide is COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1.
What is the InChIKey of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide?
The InChIKey is KLUHQYUTDOJTMN-DKKFBQAASA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-22(2,25-12-21(29)27-13-15(23)8-16(27)11-24)10-20(28)26-19-9-18(19)14-4-6-17(30-3)7-5-14/h4-7,15-16,18-19,25H,8-10,12-13H2,1-3H3,(H,26,28)/t15-,16-,18+,19-/m0/s1.
What are the key properties of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide?
3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide has a molecular weight of 416.50 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylbutanamide is sourced from PubChem (CID 44565254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).