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

C33H28F3N5O3S — CID 176673635

IUPACN-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
SMILESCCCN1Cc2nc(CCc3ccc(F)cc3)c(-c3nnc(C)o3)c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)s3)c2C1=O
InChIInChI=1S/C33H28F3N5O3S/c1-3-14-41-17-25-29(33(41)43)30(26-12-13-27(45-26)31(42)37-16-20-6-10-22(35)23(36)15-20)28(32-40-39-18(2)44-32)24(38-25)11-7-19-4-8-21(34)9-5-19/h4-6,8-10,12-13,15H,3,7,11,14,16-17H2,1-2H3,(H,37,42)
InChIKeyVCSDYWCWPGTZMP-UHFFFAOYSA-N
MW631.68 g/mol
LogP6.67
Rot. Bonds10

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

N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide (PubChem CID 176673635) has the molecular formula C33H28F3N5O3S and a molecular weight of 631.68 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-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]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
PubChem CID176673635
Molecular FormulaC33H28F3N5O3S
Molecular Weight631.68 g/mol
Exact Mass631.19
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
SMILESCCCN1Cc2nc(CCc3ccc(F)cc3)c(-c3nnc(C)o3)c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)s3)c2C1=O
InChIInChI=1S/C33H28F3N5O3S/c1-3-14-41-17-25-29(33(41)43)30(26-12-13-27(45-26)31(42)37-16-20-6-10-22(35)23(36)15-20)28(32-40-39-18(2)44-32)24(38-25)11-7-19-4-8-21(34)9-5-19/h4-6,8-10,12-13,15H,3,7,11,14,16-17H2,1-2H3,(H,37,42)
InChIKeyVCSDYWCWPGTZMP-UHFFFAOYSA-N
XLogP6.67
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide
CID 176673786
N-[(3,4-difluorophenyl)methyl]-5-[(7R)-7-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 176673414
5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide
CID 176635806
N-[(3,4-difluorophenyl)methyl]-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
CID 176635857
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-5-oxo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
CID 176636566
N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
CID 176636417
2-[4-[3-[[[5-[5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-(2-methylpropyl)-4-pyridinyl]thiophene-2-carbonyl]amino]methyl]phenoxy]-2-methylbutyl]-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-ethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyridine-3-carboxamide
CID 176673187
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
CID 176636528
2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 176673535
4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine
CID 176673154
5-[(9aR)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide
CID 176636635

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-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]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide (CID 176673635) is N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-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]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-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]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide is CCCN1Cc2nc(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]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
The InChIKey is VCSDYWCWPGTZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O3S/c1-3-14-41-17-25-29(33(41)43)30(26-12-13-27(45-26)31(42)37-16-20-6-10-22(35)23(36)15-20)28(32-40-39-18(2)44-32)24(38-25)11-7-19-4-8-21(34)9-5-19/h4-6,8-10,12-13,15H,3,7,11,14,16-17H2,1-2H3,(H,37,42).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide has a molecular weight of 631.68 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 176673635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).