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

C21H26F2N4O2 — CID 44565239

IUPAC3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C21H26F2N4O2/c1-21(2,25-11-20(29)27-12-15(23)7-16(27)10-24)9-19(28)26-18-8-17(18)13-4-3-5-14(22)6-13/h3-6,15-18,25H,7-9,11-12H2,1-2H3,(H,26,28)/t15-,16-,17+,18-/m0/s1
InChIKeySEPBOJPWTLVINE-FJIDUMEYSA-N
MW404.46 g/mol
LogP2.02
Rot. Bonds7

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

3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide (PubChem CID 44565239) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide
PubChem CID44565239
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C21H26F2N4O2/c1-21(2,25-11-20(29)27-12-15(23)7-16(27)10-24)9-19(28)26-18-8-17(18)13-4-3-5-14(22)6-13/h3-6,15-18,25H,7-9,11-12H2,1-2H3,(H,26,28)/t15-,16-,17+,18-/m0/s1
InChIKeySEPBOJPWTLVINE-FJIDUMEYSA-N
XLogP2.02
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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-fluorophenyl)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-fluorophenyl)cyclopropyl]-3-methylbutanamide (CID 44565239) is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)cyclopropyl]-3-methylbutanamide is CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)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]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide?
The InChIKey is SEPBOJPWTLVINE-FJIDUMEYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-21(2,25-11-20(29)27-12-15(23)7-16(27)10-24)9-19(28)26-18-8-17(18)13-4-3-5-14(22)6-13/h3-6,15-18,25H,7-9,11-12H2,1-2H3,(H,26,28)/t15-,16-,17+,18-/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-fluorophenyl)cyclopropyl]-3-methylbutanamide?
3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-3-methylbutanamide has a molecular weight of 404.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-fluorophenyl)cyclopropyl]-3-methylbutanamide is sourced from PubChem (CID 44565239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).