3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide

C20H26FN5O2 — CID 44565537

IUPAC3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccnc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C20H26FN5O2/c1-20(2,24-11-19(28)26-12-14(21)6-15(26)9-22)8-18(27)25-17-7-16(17)13-4-3-5-23-10-13/h3-5,10,14-17,24H,6-8,11-12H2,1-2H3,(H,25,27)/t14-,15-,16+,17-/m0/s1
InChIKeyCVMNWTRSQUBGFS-NXOAAHMSSA-N
MW387.46 g/mol
LogP1.27
Rot. Bonds7

About 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide

3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide (PubChem CID 44565537) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide.

Molecular Properties

Compound Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide
PubChem CID44565537
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccnc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C20H26FN5O2/c1-20(2,24-11-19(28)26-12-14(21)6-15(26)9-22)8-18(27)25-17-7-16(17)13-4-3-5-23-10-13/h3-5,10,14-17,24H,6-8,11-12H2,1-2H3,(H,25,27)/t14-,15-,16+,17-/m0/s1
InChIKeyCVMNWTRSQUBGFS-NXOAAHMSSA-N
XLogP1.27
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-3-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895787
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-4-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895788
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895814
(2S)-1-methyl-N-[(1S)-1-[4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 145964467
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3-pyridin-3-ylpropyl)pyrrolidine-2-carboxamide
CID 9798937
(2S,4S)-1-((R)-2-amino-3-methyl-3-(pyridin-3-ylmethylthio)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 9859008
2-[4-(Cyano-pyridin-3-yl-methyl)-piperazin-1-yl]-N-(3,3-diphenyl-propyl)-acetamide; hydrate
CID 9981367
(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-(pyridin-3-yl)cyclohexyl)butan-1-one
CID 11674721
deamino-3Pal-Val-Pro-DL-Val-CF2CF3
CID 44360270
(S)-3-(2-(2-cyanopyrrolidin-1-yl)-2-oxoethylamino)-3-methyl-N-(2-(pyridin-2-yl)ethyl)butanamide
CID 44418232
(2S,4S)-4-Fluoro-1-[N-(1-methyl-1-pyridin-2-ylethyl)glycyl]pyrrolidine-2-carbonitrile
CID 44560140

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide?
The IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide (CID 44565537) is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide.
What is the SMILES notation for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide?
The canonical SMILES for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide is CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccnc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide?
The InChIKey is CVMNWTRSQUBGFS-NXOAAHMSSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-20(2,24-11-19(28)26-12-14(21)6-15(26)9-22)8-18(27)25-17-7-16(17)13-4-3-5-23-10-13/h3-5,10,14-17,24H,6-8,11-12H2,1-2H3,(H,25,27)/t14-,15-,16+,17-/m0/s1.
What are the key properties of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide?
3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide has a molecular weight of 387.46 g/mol, XLogP of 1.27, 7 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]-3-methyl-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]butanamide is sourced from PubChem (CID 44565537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).