1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid

C23H29FN2O3 — CID 68838978

IUPAC1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2cccc(F)c2)n1C(CCC(N)=O)CC1CCCCC1
InChIInChI=1S/C23H29FN2O3/c1-15-20(23(28)29)14-21(17-8-5-9-18(24)13-17)26(15)19(10-11-22(25)27)12-16-6-3-2-4-7-16/h5,8-9,13-14,16,19H,2-4,6-7,10-12H2,1H3,(H2,25,27)(H,28,29)
InChIKeyAOSYKTHZLFCXTP-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.08
Rot. Bonds8

About 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid

1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid (PubChem CID 68838978) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid
PubChem CID68838978
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2cccc(F)c2)n1C(CCC(N)=O)CC1CCCCC1
InChIInChI=1S/C23H29FN2O3/c1-15-20(23(28)29)14-21(17-8-5-9-18(24)13-17)26(15)19(10-11-22(25)27)12-16-6-3-2-4-7-16/h5,8-9,13-14,16,19H,2-4,6-7,10-12H2,1H3,(H2,25,27)(H,28,29)
InChIKeyAOSYKTHZLFCXTP-UHFFFAOYSA-N
XLogP5.08
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid
CID 87596131
2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 163175820
(2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide
CID 173142825
ethane;4-(3-fluorophenyl)-2-methylbenzoic acid
CID 143634129
methyl 3-(3-fluorophenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238363
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 7770078
1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 58358774
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
3-[(3R)-1-[(2R)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124691959
3-[(3R)-1-[(2S)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124688333
(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid (CID 68838978) is 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2cccc(F)c2)n1C(CCC(N)=O)CC1CCCCC1.
What is the InChIKey of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid?
The InChIKey is AOSYKTHZLFCXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-15-20(23(28)29)14-21(17-8-5-9-18(24)13-17)26(15)19(10-11-22(25)27)12-16-6-3-2-4-7-16/h5,8-9,13-14,16,19H,2-4,6-7,10-12H2,1H3,(H2,25,27)(H,28,29).
What are the key properties of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid?
1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid has a molecular weight of 400.49 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 68838978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).