1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C24H31FN2O4 — CID 173496713

IUPAC1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1CC1C=CC=C[C@]1(C)F
InChIInChI=1S/C24H31FN2O4/c1-4-19-16(2)14-18(20(28)26-24(22(30)31)12-7-5-8-13-24)21(29)27(19)15-17-10-6-9-11-23(17,3)25/h6,9-11,14,17H,4-5,7-8,12-13,15H2,1-3H3,(H,26,28)(H,30,31)/t17?,23-/m0/s1
InChIKeyVXXXYKXDMQOIIB-VXLWULRPSA-N
MW430.52 g/mol
LogP3.71
Rot. Bonds6

About 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 173496713) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID173496713
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1CC1C=CC=C[C@]1(C)F
InChIInChI=1S/C24H31FN2O4/c1-4-19-16(2)14-18(20(28)26-24(22(30)31)12-7-5-8-13-24)21(29)27(19)15-17-10-6-9-11-23(17,3)25/h6,9-11,14,17H,4-5,7-8,12-13,15H2,1-3H3,(H,26,28)(H,30,31)/t17?,23-/m0/s1
InChIKeyVXXXYKXDMQOIIB-VXLWULRPSA-N
XLogP3.71
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylic acid
CID 70689694
1-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 67520222
1-[(5-Bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70683383
1-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 70689695
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid
CID 70689696
1-[(1-Butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70691826
1-[(1-Butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70696000
1-[[1-(2-Methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 70696001
1-[[1-[(1-Ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 69474632
1-[[6-Ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 69474469
1-[[1-(4-Fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 69475768
1-[(1-Methyl-2-oxopyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43350918

Frequently Asked Questions

What is the IUPAC name of 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 173496713) is 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1CC1C=CC=C[C@]1(C)F.
What is the InChIKey of 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VXXXYKXDMQOIIB-VXLWULRPSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-4-19-16(2)14-18(20(28)26-24(22(30)31)12-7-5-8-13-24)21(29)27(19)15-17-10-6-9-11-23(17,3)25/h6,9-11,14,17H,4-5,7-8,12-13,15H2,1-3H3,(H,26,28)(H,30,31)/t17?,23-/m0/s1.
What are the key properties of 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 430.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-ethyl-1-[[(6S)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 173496713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).