4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C32H27ClFN5O3 — CID 177220445

IUPAC4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)Cc1nc2c(c(-c3ccc4c(Cc5ccc(Cl)cn5)noc4c3)c1C(N)=O)C(=O)NC2Cc1ccc(F)cc1
InChIInChI=1S/C32H27ClFN5O3/c1-16(2)11-24-28(31(35)40)27(29-30(37-24)25(38-32(29)41)12-17-3-7-20(34)8-4-17)18-5-10-22-23(39-42-26(22)13-18)14-21-9-6-19(33)15-36-21/h3-10,13,15-16,25H,11-12,14H2,1-2H3,(H2,35,40)(H,38,41)
InChIKeyVICSXCRUYOXSTK-UHFFFAOYSA-N
MW584.05 g/mol
LogP5.99
Rot. Bonds8

About 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 177220445) has the molecular formula C32H27ClFN5O3 and a molecular weight of 584.05 g/mol. Its IUPAC name is 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID177220445
Molecular FormulaC32H27ClFN5O3
Molecular Weight584.05 g/mol
Exact Mass583.18
IUPAC Name4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)Cc1nc2c(c(-c3ccc4c(Cc5ccc(Cl)cn5)noc4c3)c1C(N)=O)C(=O)NC2Cc1ccc(F)cc1
InChIInChI=1S/C32H27ClFN5O3/c1-16(2)11-24-28(31(35)40)27(29-30(37-24)25(38-32(29)41)12-17-3-7-20(34)8-4-17)18-5-10-22-23(39-42-26(22)13-18)14-21-9-6-19(33)15-36-21/h3-10,13,15-16,25H,11-12,14H2,1-2H3,(H2,35,40)(H,38,41)
InChIKeyVICSXCRUYOXSTK-UHFFFAOYSA-N
XLogP5.99
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.05
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 11525664
N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 127030140
N-[(1S)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 127030755
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide
CID 164610630
N-(3,4-Difluorobenzyl)-6-(3,5-dimethylisoxazol-4-yl)-2-isopropyl-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 59762407
3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 134800811
3-[1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]-6-cyclopropyl-N-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 134802285
3-[1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 134802484
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]pyridine-3-carboxamide
CID 18467275
2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide
CID 59429667
6-[2-(3-Chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
CID 90095088
2-[6-chloro-3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-1H-indol-2-yl]-N-methylacetamide
CID 91341533

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 177220445) is 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)Cc1nc2c(c(-c3ccc4c(Cc5ccc(Cl)cn5)noc4c3)c1C(N)=O)C(=O)NC2Cc1ccc(F)cc1.
What is the InChIKey of 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is VICSXCRUYOXSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN5O3/c1-16(2)11-24-28(31(35)40)27(29-30(37-24)25(38-32(29)41)12-17-3-7-20(34)8-4-17)18-5-10-22-23(39-42-26(22)13-18)14-21-9-6-19(33)15-36-21/h3-10,13,15-16,25H,11-12,14H2,1-2H3,(H2,35,40)(H,38,41).
What are the key properties of 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 584.05 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 177220445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).