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

C34H32F2N6O3S — CID 176673414

IUPACN-[(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
SMILESCCCN1C(=O)c2c(nc(CCc3ccc(C)cn3)c(-c3nnc(C)o3)c2-c2ccc(C(=O)NCc3ccc(F)c(F)c3)s2)[C@H]1C
InChIInChI=1S/C34H32F2N6O3S/c1-5-14-42-19(3)31-30(34(42)44)29(26-12-13-27(46-26)32(43)38-17-21-7-10-23(35)24(36)15-21)28(33-41-40-20(4)45-33)25(39-31)11-9-22-8-6-18(2)16-37-22/h6-8,10,12-13,15-16,19H,5,9,11,14,17H2,1-4H3,(H,38,43)/t19-/m1/s1
InChIKeyCFYVQEMEMAOPEG-LJQANCHMSA-N
MW642.73 g/mol
LogP6.79
Rot. Bonds10

About 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

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 (PubChem CID 176673414) has the molecular formula C34H32F2N6O3S and a molecular weight of 642.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176673414
Molecular FormulaC34H32F2N6O3S
Molecular Weight642.73 g/mol
Exact Mass642.22
IUPAC NameN-[(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
SMILESCCCN1C(=O)c2c(nc(CCc3ccc(C)cn3)c(-c3nnc(C)o3)c2-c2ccc(C(=O)NCc3ccc(F)c(F)c3)s2)[C@H]1C
InChIInChI=1S/C34H32F2N6O3S/c1-5-14-42-19(3)31-30(34(42)44)29(26-12-13-27(46-26)32(43)38-17-21-7-10-23(35)24(36)15-21)28(33-41-40-20(4)45-33)25(39-31)11-9-22-8-6-18(2)16-37-22/h6-8,10,12-13,15-16,19H,5,9,11,14,17H2,1-4H3,(H,38,43)/t19-/m1/s1
InChIKeyCFYVQEMEMAOPEG-LJQANCHMSA-N
XLogP6.79
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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
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]-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-[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
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
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
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
5-[(9aS)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(5-methyl-2-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]thiophene-2-carboxamide
CID 176635972
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C(=O)c2c(nc(CCc3ccc(C)cn3)c(-c3nnc(C)o3)c2-c2ccc(C(=O)NCc3ccc(F)c(F)c3)s2)[C@H]1C.
What is the InChIKey of 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?
The InChIKey is CFYVQEMEMAOPEG-LJQANCHMSA-N. The full InChI is InChI=1S/C34H32F2N6O3S/c1-5-14-42-19(3)31-30(34(42)44)29(26-12-13-27(46-26)32(43)38-17-21-7-10-23(35)24(36)15-21)28(33-41-40-20(4)45-33)25(39-31)11-9-22-8-6-18(2)16-37-22/h6-8,10,12-13,15-16,19H,5,9,11,14,17H2,1-4H3,(H,38,43)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 642.73 g/mol, XLogP of 6.79, 10 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-[(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 is sourced from PubChem (CID 176673414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).