formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

C32H31F3N2O7S — CID 24945274

IUPACformic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1.O=CO
InChIInChI=1S/C31H29F3N2O5S.CH2O2/c32-31(33,34)21-9-7-20(8-10-21)29(37)36(22-11-14-40-15-12-22)24-17-27(42-28(24)30(38)39)19-5-3-18(4-6-19)26-16-23-25(41-26)2-1-13-35-23;2-1-3/h1-6,13,16-17,20-22H,7-12,14-15H2,(H,38,39);1H,(H,2,3)
InChIKeyLNXLYVHYWOPNEI-UHFFFAOYSA-N
MW644.67 g/mol
LogP7.50
Rot. Bonds6

About formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 24945274) has the molecular formula C32H31F3N2O7S and a molecular weight of 644.67 g/mol. Its IUPAC name is formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Nameformic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID24945274
Molecular FormulaC32H31F3N2O7S
Molecular Weight644.67 g/mol
Exact Mass644.18
IUPAC Nameformic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1.O=CO
InChIInChI=1S/C31H29F3N2O5S.CH2O2/c32-31(33,34)21-9-7-20(8-10-21)29(37)36(22-11-14-40-15-12-22)24-17-27(42-28(24)30(38)39)19-5-3-18(4-6-19)26-16-23-25(41-26)2-1-13-35-23;2-1-3/h1-6,13,16-17,20-22H,7-12,14-15H2,(H,38,39);1H,(H,2,3)
InChIKeyLNXLYVHYWOPNEI-UHFFFAOYSA-N
XLogP7.50
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 24945274) is formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1.O=CO.
What is the InChIKey of formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is LNXLYVHYWOPNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O5S.CH2O2/c32-31(33,34)21-9-7-20(8-10-21)29(37)36(22-11-14-40-15-12-22)24-17-27(42-28(24)30(38)39)19-5-3-18(4-6-19)26-16-23-25(41-26)2-1-13-35-23;2-1-3/h1-6,13,16-17,20-22H,7-12,14-15H2,(H,38,39);1H,(H,2,3).
What are the key properties of formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 644.67 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24945274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).