5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

C29H29F3N2O5S — CID 71124656

IUPAC5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(C2C=CC(c3cc4ncccc4o3)=CC2)sc1C(=O)O
InChIInChI=1S/C29H29F3N2O5S/c1-38-14-13-34(27(35)19-8-10-20(11-9-19)29(30,31)32)22-16-25(40-26(22)28(36)37)18-6-4-17(5-7-18)24-15-21-23(39-24)3-2-12-33-21/h2-6,12,15-16,18-20H,7-11,13-14H2,1H3,(H,36,37)
InChIKeyXJTNSPRHFBYYRC-UHFFFAOYSA-N
MW574.62 g/mol
LogP7.06
Rot. Bonds8

About 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 71124656) has the molecular formula C29H29F3N2O5S and a molecular weight of 574.62 g/mol. Its IUPAC name is 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID71124656
Molecular FormulaC29H29F3N2O5S
Molecular Weight574.62 g/mol
Exact Mass574.17
IUPAC Name5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(C2C=CC(c3cc4ncccc4o3)=CC2)sc1C(=O)O
InChIInChI=1S/C29H29F3N2O5S/c1-38-14-13-34(27(35)19-8-10-20(11-9-19)29(30,31)32)22-16-25(40-26(22)28(36)37)18-6-4-17(5-7-18)24-15-21-23(39-24)3-2-12-33-21/h2-6,12,15-16,18-20H,7-11,13-14H2,1H3,(H,36,37)
InChIKeyXJTNSPRHFBYYRC-UHFFFAOYSA-N
XLogP7.06
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481670
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
CID 58113905
6-[2-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
CID 70692236
7-(4-Fluorophenyl)-2-[(6-fluoro-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155515940
7-(4-Fluorophenyl)-2-[(6-methyl-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155551226
7-(4-Fluorophenyl)-2-[(2-methyl-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155564600
7-(4-Fluorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155539957
5-(4-Furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 24945191
5-(4-Furo[3,2-b]pyridin-2-ylphenyl)-3-[tetrahydropyran-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 24945275
3-[[5-[3,3-Dimethyl-1-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951785
(RS)-1-[5-(4-Fluoro-phenyl)-2-methyl-thiazol-4-yl]-1-(2-furo [3,2-b]-pyridin-2-ylmethyl-piperidin-1-yl)methanone
CID 23146339
5-(4-Furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 23628022

Frequently Asked Questions

What is the IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 71124656) is 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is COCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(C2C=CC(c3cc4ncccc4o3)=CC2)sc1C(=O)O.
What is the InChIKey of 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is XJTNSPRHFBYYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O5S/c1-38-14-13-34(27(35)19-8-10-20(11-9-19)29(30,31)32)22-16-25(40-26(22)28(36)37)18-6-4-17(5-7-18)24-15-21-23(39-24)3-2-12-33-21/h2-6,12,15-16,18-20H,7-11,13-14H2,1H3,(H,36,37).
What are the key properties of 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 574.62 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71124656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).