N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide

C33H28F3N5O4S — CID 176673526

IUPACN-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
SMILESCOCCN1Cc2nc(CCc3ccc(F)cc3)c(-c3nnc(C)o3)c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)s3)c2C1=O
InChIInChI=1S/C33H28F3N5O4S/c1-18-39-40-32(45-18)28-24(10-6-19-3-7-21(34)8-4-19)38-25-17-41(13-14-44-2)33(43)29(25)30(28)26-11-12-27(46-26)31(42)37-16-20-5-9-22(35)23(36)15-20/h3-5,7-9,11-12,15H,6,10,13-14,16-17H2,1-2H3,(H,37,42)
InChIKeyYSMBNVDIXXSLNL-UHFFFAOYSA-N
MW647.68 g/mol
LogP5.90
Rot. Bonds11

About N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide

N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide (PubChem CID 176673526) has the molecular formula C33H28F3N5O4S and a molecular weight of 647.68 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
PubChem CID176673526
Molecular FormulaC33H28F3N5O4S
Molecular Weight647.68 g/mol
Exact Mass647.18
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
SMILESCOCCN1Cc2nc(CCc3ccc(F)cc3)c(-c3nnc(C)o3)c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)s3)c2C1=O
InChIInChI=1S/C33H28F3N5O4S/c1-18-39-40-32(45-18)28-24(10-6-19-3-7-21(34)8-4-19)38-25-17-41(13-14-44-2)33(43)29(25)30(28)26-11-12-27(46-26)31(42)37-16-20-5-9-22(35)23(36)15-20/h3-5,7-9,11-12,15H,6,10,13-14,16-17H2,1-2H3,(H,37,42)
InChIKeyYSMBNVDIXXSLNL-UHFFFAOYSA-N
XLogP5.90
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide (CID 176673526) is N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide is COCCN1Cc2nc(CCc3ccc(F)cc3)c(-c3nnc(C)o3)c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)s3)c2C1=O.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
The InChIKey is YSMBNVDIXXSLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O4S/c1-18-39-40-32(45-18)28-24(10-6-19-3-7-21(34)8-4-19)38-25-17-41(13-14-44-2)33(43)29(25)30(28)26-11-12-27(46-26)31(42)37-16-20-5-9-22(35)23(36)15-20/h3-5,7-9,11-12,15H,6,10,13-14,16-17H2,1-2H3,(H,37,42).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide has a molecular weight of 647.68 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 176673526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).