formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate

C32H29F3N2O6S — CID 87726842

IUPACformyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
SMILESO=COC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C32H29F3N2O6S/c33-32(34,35)22-9-7-21(8-10-22)30(39)37(23-11-14-41-15-12-23)25-17-28(44-29(25)31(40)42-18-38)20-5-3-19(4-6-20)27-16-24-26(43-27)2-1-13-36-24/h1-6,13,16-18,21-23H,7-12,14-15H2
InChIKeyDZDRQUHEHHNTHA-UHFFFAOYSA-N
MW626.65 g/mol
LogP7.42
Rot. Bonds7

About formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate

formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (PubChem CID 87726842) has the molecular formula C32H29F3N2O6S and a molecular weight of 626.65 g/mol. Its IUPAC name is formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameformyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
PubChem CID87726842
Molecular FormulaC32H29F3N2O6S
Molecular Weight626.65 g/mol
Exact Mass626.17
IUPAC Nameformyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
SMILESO=COC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C32H29F3N2O6S/c33-32(34,35)22-9-7-21(8-10-22)30(39)37(23-11-14-41-15-12-23)25-17-28(44-29(25)31(40)42-18-38)20-5-3-19(4-6-20)27-16-24-26(43-27)2-1-13-36-24/h1-6,13,16-18,21-23H,7-12,14-15H2
InChIKeyDZDRQUHEHHNTHA-UHFFFAOYSA-N
XLogP7.42
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (CID 87726842) is formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is O=COC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1.
What is the InChIKey of formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is DZDRQUHEHHNTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O6S/c33-32(34,35)22-9-7-21(8-10-22)30(39)37(23-11-14-41-15-12-23)25-17-28(44-29(25)31(40)42-18-38)20-5-3-19(4-6-20)27-16-24-26(43-27)2-1-13-36-24/h1-6,13,16-18,21-23H,7-12,14-15H2.
What are the key properties of formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 626.65 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 87726842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).