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

C23H31FN4O3 — CID 44565275

IUPAC3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide
SMILESCCOc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIInChI=1S/C23H31FN4O3/c1-4-31-18-7-5-6-15(8-18)19-10-20(19)27-21(29)11-23(2,3)26-13-22(30)28-14-16(24)9-17(28)12-25/h5-8,16-17,19-20,26H,4,9-11,13-14H2,1-3H3,(H,27,29)/t16-,17-,19+,20-/m0/s1
InChIKeyFPUNCSJOQHIHHN-XEYPJELSSA-N
MW430.52 g/mol
LogP2.28
Rot. Bonds9

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

3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide (PubChem CID 44565275) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide
PubChem CID44565275
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide
SMILESCCOc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIInChI=1S/C23H31FN4O3/c1-4-31-18-7-5-6-15(8-18)19-10-20(19)27-21(29)11-23(2,3)26-13-22(30)28-14-16(24)9-17(28)12-25/h5-8,16-17,19-20,26H,4,9-11,13-14H2,1-3H3,(H,27,29)/t16-,17-,19+,20-/m0/s1
InChIKeyFPUNCSJOQHIHHN-XEYPJELSSA-N
XLogP2.28
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.28
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-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide with MolForge

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Related Compounds

[4-(3-ethoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656796
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]butanamide
CID 44565254
3-({2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-(3,4-di-methoxyphenyl)cyclopropyl]butanamide
CID 44565536
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
CID 147241267
(7S,10S,13S)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-N-[1-(trifluoromethyl)cyclopropyl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 165378298
(7S,10S,13S)-N-(cyclopropylmethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 165378346
(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-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
[4-(3-propan-2-yloxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656797
(7S,10S)-10-[2-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 166629032

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-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide?
The IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide (CID 44565275) is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)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-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide?
The canonical SMILES for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide is CCOc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1.
What is the InChIKey of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide?
The InChIKey is FPUNCSJOQHIHHN-XEYPJELSSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-4-31-18-7-5-6-15(8-18)19-10-20(19)27-21(29)11-23(2,3)26-13-22(30)28-14-16(24)9-17(28)12-25/h5-8,16-17,19-20,26H,4,9-11,13-14H2,1-3H3,(H,27,29)/t16-,17-,19+,20-/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-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide?
3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide has a molecular weight of 430.52 g/mol, XLogP of 2.28, 9 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-(3-ethoxyphenyl)cyclopropyl]-3-methylbutanamide is sourced from PubChem (CID 44565275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).