1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide

C25H43FN4O2 — CID 163650679

IUPAC1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCCC[C@@H](C)NC(=O)C1(CCCNCC(=O)N2C[C@@H](F)CC2C#N)CCCCC1
InChIInChI=1S/C25H43FN4O2/c1-3-4-5-7-11-20(2)29-24(32)25(12-8-6-9-13-25)14-10-15-28-18-23(31)30-19-21(26)16-22(30)17-27/h20-22,28H,3-16,18-19H2,1-2H3,(H,29,32)/t20-,21+,22?/m1/s1
InChIKeyILZBQZHTRBXPLS-LKXRKSRJSA-N
MW450.64 g/mol
LogP4.24
Rot. Bonds13

About 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide

1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide (PubChem CID 163650679) has the molecular formula C25H43FN4O2 and a molecular weight of 450.64 g/mol. Its IUPAC name is 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide
PubChem CID163650679
Molecular FormulaC25H43FN4O2
Molecular Weight450.64 g/mol
Exact Mass450.34
IUPAC Name1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCCC[C@@H](C)NC(=O)C1(CCCNCC(=O)N2C[C@@H](F)CC2C#N)CCCCC1
InChIInChI=1S/C25H43FN4O2/c1-3-4-5-7-11-20(2)29-24(32)25(12-8-6-9-13-25)14-10-15-28-18-23(31)30-19-21(26)16-22(30)17-27/h20-22,28H,3-16,18-19H2,1-2H3,(H,29,32)/t20-,21+,22?/m1/s1
InChIKeyILZBQZHTRBXPLS-LKXRKSRJSA-N
XLogP4.24
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

Cyclohexanecarboxylic acid {4-[2-(2-cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-cyclohexyl}-amide
CID 11089704
N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-1-methylcyclohexanecarboxamide
CID 44560268
(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 168679328
(2R,5S)-1-(2-(1-(3,3-dimethyl-2-oxobutyl)cyclopentylamino)acetyl)pyrrolidine-2,5-dicarbonitrile
CID 44411923
WO2021250648, Example 31
CID 162396398
US11351149, Example 31
CID 163283245
Ac-Abu(cHex)-Val-Pro-NH2
CID 16732148
(2S)-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 75411407
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 172454955
Synthesis of N-((3S, 15S, 18aS, 19aR, 19bS)-3-cyano-19,19-dimethyl-1,6,16-trioxyeicosanylhydro-2H-cyclopropyl[3,4]pyrrole[1,2-a][1,4, 9]triazocyclooctadecyl-15-yl)-2,2,2-trifluoroacetamide
CID 172675526
Synthesis of N-((3S, 16S, 19aS, 20aR, 20bS)-3-cyano-20,20-dimethyl-1,6,17-trioxydocosanylhydrocyclopropa[3,4]pyrrole[1,2-a][1,4,9]tri azacyclononanedioic acid-16-yl)-2,2,2-trifluoroacetamide
CID 172675527
Synthesis of N-((3S, 14S, 17aS, 18aR, 18bS)-3-cyano-18,18-dimethyl-1,6,15-trioxyeicosanylhydrocyclopropyl[3,4]pyrrole[1,2-a][1,4,9]tri azacycloheptanedioic acid-14-yl)-2,2,2-trifluoroacetamide
CID 172675528

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide (CID 163650679) is 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide is CCCCCC[C@@H](C)NC(=O)C1(CCCNCC(=O)N2C[C@@H](F)CC2C#N)CCCCC1.
What is the InChIKey of 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is ILZBQZHTRBXPLS-LKXRKSRJSA-N. The full InChI is InChI=1S/C25H43FN4O2/c1-3-4-5-7-11-20(2)29-24(32)25(12-8-6-9-13-25)14-10-15-28-18-23(31)30-19-21(26)16-22(30)17-27/h20-22,28H,3-16,18-19H2,1-2H3,(H,29,32)/t20-,21+,22?/m1/s1.
What are the key properties of 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide?
1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 450.64 g/mol, XLogP of 4.24, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-[(2R)-octan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163650679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).