cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid

C20H21FN2O3 — CID 91076750

IUPACcis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@H](NC(=O)c2ccc(-c3cccc(F)c3)nc2)C1
InChIInChI=1S/C20H21FN2O3/c1-20(19(25)26)9-3-6-16(11-20)23-18(24)14-7-8-17(22-12-14)13-4-2-5-15(21)10-13/h2,4-5,7-8,10,12,16H,3,6,9,11H2,1H3,(H,23,24)(H,25,26)/t16-,20-/m0/s1
InChIKeyHYLYCWCKADDBHW-JXFKEZNVSA-N
MW356.40 g/mol
LogP3.65
Rot. Bonds4

About cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 91076750) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID91076750
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namecis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@H](NC(=O)c2ccc(-c3cccc(F)c3)nc2)C1
InChIInChI=1S/C20H21FN2O3/c1-20(19(25)26)9-3-6-16(11-20)23-18(24)14-7-8-17(22-12-14)13-4-2-5-15(21)10-13/h2,4-5,7-8,10,12,16H,3,6,9,11H2,1H3,(H,23,24)(H,25,26)/t16-,20-/m0/s1
InChIKeyHYLYCWCKADDBHW-JXFKEZNVSA-N
XLogP3.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-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

6-(3-fluorophenyl)-N-[3-(1-hydroxyethyl)cyclohexyl]pyridine-3-carboxamide
CID 67070250
N-[4-(dimethylcarbamoylamino)cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401474
N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401499
6-(3-fluorophenyl)-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 59401403
6-(3-fluorophenyl)-N-[1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl]pyridine-3-carboxamide
CID 67267505
[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino] 1-methylcyclopropane-1-carboxylate
CID 87463729
tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 143913711
3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67070085
6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide
CID 59401603
4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid
CID 67267712
[(1R,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclopentyl] formate
CID 87257900
6-(3-fluorophenyl)-N-[3-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]pyridine-3-carboxamide
CID 67070330

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid (CID 91076750) is cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid is C[C@]1(C(=O)O)CCC[C@H](NC(=O)c2ccc(-c3cccc(F)c3)nc2)C1.
What is the InChIKey of cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is HYLYCWCKADDBHW-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-20(19(25)26)9-3-6-16(11-20)23-18(24)14-7-8-17(22-12-14)13-4-2-5-15(21)10-13/h2,4-5,7-8,10,12,16H,3,6,9,11H2,1H3,(H,23,24)(H,25,26)/t16-,20-/m0/s1.
What are the key properties of cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid?
cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 91076750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).