4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C33H30ClF2N5O4 — CID 144913227

IUPAC4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(N6C(=O)CCC6(C)C)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C33H30ClF2N5O4/c1-33(2)10-9-29(42)41(33)20-6-8-28(37-15-20)38-19-11-23(35)31(24(36)12-19)25-14-22(34)30-26(39-25)17-40(32(30)43)16-18-5-7-21(44-3)13-27(18)45-4/h5-8,11-15H,9-10,16-17H2,1-4H3,(H,37,38)
InChIKeyRRQGPGILOKKWFQ-UHFFFAOYSA-N
MW634.08 g/mol
LogP6.90
Rot. Bonds8

About 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one

4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 144913227) has the molecular formula C33H30ClF2N5O4 and a molecular weight of 634.08 g/mol. Its IUPAC name is 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID144913227
Molecular FormulaC33H30ClF2N5O4
Molecular Weight634.08 g/mol
Exact Mass633.20
IUPAC Name4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(N6C(=O)CCC6(C)C)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C33H30ClF2N5O4/c1-33(2)10-9-29(42)41(33)20-6-8-28(37-15-20)38-19-11-23(35)31(24(36)12-19)25-14-22(34)30-26(39-25)17-40(32(30)43)16-18-5-7-21(44-3)13-27(18)45-4/h5-8,11-15H,9-10,16-17H2,1-4H3,(H,37,38)
InChIKeyRRQGPGILOKKWFQ-UHFFFAOYSA-N
XLogP6.90
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.08
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67237955
[1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67237956
6-((3R,4R)-3-Aminotetrahydro-2H-pyran-4-ylamino)-2-(2,4-dimethoxybenzyl)-7-fluoro-4-(pyrazolo[1,5-a]pyridin-3-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 67238279
butyl N-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
CID 68324955
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
CID 69937808
6-[(3-aminooxan-4-yl)amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 77253026
tert-butyl (1S,2R)-2-(2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-4-(pyrazolo[1,5-a]pyridin-3-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)cyclohexylcarbamate
CID 86654714
[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 89541938
[2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 89541940
methyl N-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
CID 118104420
4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118173539
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347811

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 144913227) is 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(N6C(=O)CCC6(C)C)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1.
What is the InChIKey of 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RRQGPGILOKKWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF2N5O4/c1-33(2)10-9-29(42)41(33)20-6-8-28(37-15-20)38-19-11-23(35)31(24(36)12-19)25-14-22(34)30-26(39-25)17-40(32(30)43)16-18-5-7-21(44-3)13-27(18)45-4/h5-8,11-15H,9-10,16-17H2,1-4H3,(H,37,38).
What are the key properties of 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 634.08 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-[4-[[5-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-2,6-difluorophenyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 144913227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).