N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide

C31H35FN4O4 — CID 3197442

IUPACN'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
SMILESCCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccccc2F)cc1
InChIInChI=1S/C31H35FN4O4/c1-2-40-24-19-17-22(18-20-24)30(31(39)34-23-10-3-4-11-23)36(26-13-6-5-12-25(26)32)29(38)16-9-15-28(37)35-27-14-7-8-21-33-27/h5-8,12-14,17-21,23,30H,2-4,9-11,15-16H2,1H3,(H,34,39)(H,33,35,37)
InChIKeyMABZEZOAFRCONR-UHFFFAOYSA-N
MW546.64 g/mol
LogP5.56
Rot. Bonds12

About N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide

N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide (PubChem CID 3197442) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
PubChem CID3197442
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC NameN'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
SMILESCCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccccc2F)cc1
InChIInChI=1S/C31H35FN4O4/c1-2-40-24-19-17-22(18-20-24)30(31(39)34-23-10-3-4-11-23)36(26-13-6-5-12-25(26)32)29(38)16-9-15-28(37)35-27-14-7-8-21-33-27/h5-8,12-14,17-21,23,30H,2-4,9-11,15-16H2,1H3,(H,34,39)(H,33,35,37)
InChIKeyMABZEZOAFRCONR-UHFFFAOYSA-N
XLogP5.56
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102163
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197347
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197360
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(2-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197375
N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197371
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197297
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197286
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102149
N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 98102004

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide (CID 3197442) is N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide is CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccccc2F)cc1.
What is the InChIKey of N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The InChIKey is MABZEZOAFRCONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-2-40-24-19-17-22(18-20-24)30(31(39)34-23-10-3-4-11-23)36(26-13-6-5-12-25(26)32)29(38)16-9-15-28(37)35-27-14-7-8-21-33-27/h5-8,12-14,17-21,23,30H,2-4,9-11,15-16H2,1H3,(H,34,39)(H,33,35,37).
What are the key properties of N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide?
N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide has a molecular weight of 546.64 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 3197442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).