(2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide

C21H27FN4O3 — CID 97260116

IUPAC(2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide
SMILESN#Cc1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)CCC2CCCC2)c(F)c1
InChIInChI=1S/C21H27FN4O3/c22-17-11-15(12-23)5-7-16(17)13-25-21(29)18(8-9-19(24)27)26-20(28)10-6-14-3-1-2-4-14/h5,7,11,14,18H,1-4,6,8-10,13H2,(H2,24,27)(H,25,29)(H,26,28)/t18-/m0/s1
InChIKeyKJMRHHGHCXHVKE-SFHVURJKSA-N
MW402.47 g/mol
LogP2.03
Rot. Bonds10

About (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide

(2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide (PubChem CID 97260116) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide
PubChem CID97260116
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name(2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide
SMILESN#Cc1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)CCC2CCCC2)c(F)c1
InChIInChI=1S/C21H27FN4O3/c22-17-11-15(12-23)5-7-16(17)13-25-21(29)18(8-9-19(24)27)26-20(28)10-6-14-3-1-2-4-14/h5,7,11,14,18H,1-4,6,8-10,13H2,(H2,24,27)(H,25,29)(H,26,28)/t18-/m0/s1
InChIKeyKJMRHHGHCXHVKE-SFHVURJKSA-N
XLogP2.03
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209191
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
CID 103823344
(2R)-2-(3-cyclopentylpropanoylamino)-N-[[1-[(S)-hydroxy(phenyl)methyl]cyclopropyl]methyl]pentanediamide
CID 97260125
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 56813394
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696
2-(3-cyclopentylpropanoylamino)-N-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pentanediamide
CID 155944628
N-[(4-cyano-2-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538113
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 95317337

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide?
The IUPAC name of (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide (CID 97260116) is (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide.
What is the SMILES notation for (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide?
The canonical SMILES for (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide is N#Cc1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)CCC2CCCC2)c(F)c1.
What is the InChIKey of (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide?
The InChIKey is KJMRHHGHCXHVKE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27FN4O3/c22-17-11-15(12-23)5-7-16(17)13-25-21(29)18(8-9-19(24)27)26-20(28)10-6-14-3-1-2-4-14/h5,7,11,14,18H,1-4,6,8-10,13H2,(H2,24,27)(H,25,29)(H,26,28)/t18-/m0/s1.
What are the key properties of (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide?
(2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide has a molecular weight of 402.47 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyano-2-fluorophenyl)methyl]-2-(3-cyclopentylpropanoylamino)pentanediamide is sourced from PubChem (CID 97260116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).