4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide

C33H31F3N4O2S — CID 177220622

IUPAC4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCc1cn(Cc2ccc(F)cc2)c2nc(CC(C)C)c(C(N)=O)c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)s3)c12
InChIInChI=1S/C33H31F3N4O2S/c1-4-21-17-40(16-19-5-8-22(34)9-6-19)32-28(21)30(29(31(37)41)25(39-32)13-18(2)3)26-11-12-27(43-26)33(42)38-15-20-7-10-23(35)24(36)14-20/h5-12,14,17-18H,4,13,15-16H2,1-3H3,(H2,37,41)(H,38,42)
InChIKeyOQFWRKXTOLBNHX-UHFFFAOYSA-N
MW604.70 g/mol
LogP7.02
Rot. Bonds10

About 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide

4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 177220622) has the molecular formula C33H31F3N4O2S and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID177220622
Molecular FormulaC33H31F3N4O2S
Molecular Weight604.70 g/mol
Exact Mass604.21
IUPAC Name4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCc1cn(Cc2ccc(F)cc2)c2nc(CC(C)C)c(C(N)=O)c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)s3)c12
InChIInChI=1S/C33H31F3N4O2S/c1-4-21-17-40(16-19-5-8-22(34)9-6-19)32-28(21)30(29(31(37)41)25(39-32)13-18(2)3)26-11-12-27(43-26)33(42)38-15-20-7-10-23(35)24(36)14-20/h5-12,14,17-18H,4,13,15-16H2,1-3H3,(H2,37,41)(H,38,42)
InChIKeyOQFWRKXTOLBNHX-UHFFFAOYSA-N
XLogP7.02
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide (CID 177220622) is 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide is CCc1cn(Cc2ccc(F)cc2)c2nc(CC(C)C)c(C(N)=O)c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)s3)c12.
What is the InChIKey of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is OQFWRKXTOLBNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O2S/c1-4-21-17-40(16-19-5-8-22(34)9-6-19)32-28(21)30(29(31(37)41)25(39-32)13-18(2)3)26-11-12-27(43-26)33(42)38-15-20-7-10-23(35)24(36)14-20/h5-12,14,17-18H,4,13,15-16H2,1-3H3,(H2,37,41)(H,38,42).
What are the key properties of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 604.70 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 177220622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).