1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide

C20H33FN4O2 — CID 143088856

IUPAC1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1(CCCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCCCC1
InChIInChI=1S/C20H33FN4O2/c1-15(2)24-19(27)20(7-4-3-5-8-20)9-6-10-23-13-18(26)25-14-16(21)11-17(25)12-22/h15-17,23H,3-11,13-14H2,1-2H3,(H,24,27)/t16-,17-/m0/s1
InChIKeyPPASSGYFAPQOOG-IRXDYDNUSA-N
MW380.51 g/mol
LogP2.29
Rot. Bonds8

About 1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide

1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 143088856) has the molecular formula C20H33FN4O2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID143088856
Molecular FormulaC20H33FN4O2
Molecular Weight380.51 g/mol
Exact Mass380.26
IUPAC Name1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1(CCCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCCCC1
InChIInChI=1S/C20H33FN4O2/c1-15(2)24-19(27)20(7-4-3-5-8-20)9-6-10-23-13-18(26)25-14-16(21)11-17(25)12-22/h15-17,23H,3-11,13-14H2,1-2H3,(H,24,27)/t16-,17-/m0/s1
InChIKeyPPASSGYFAPQOOG-IRXDYDNUSA-N
XLogP2.29
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide (CID 143088856) is 1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1(CCCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCCCC1.
What is the InChIKey of 1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is PPASSGYFAPQOOG-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H33FN4O2/c1-15(2)24-19(27)20(7-4-3-5-8-20)9-6-10-23-13-18(26)25-14-16(21)11-17(25)12-22/h15-17,23H,3-11,13-14H2,1-2H3,(H,24,27)/t16-,17-/m0/s1.
What are the key properties of 1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide?
1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 143088856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).