4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C34H32ClF5N6O3 — CID 129064717

IUPAC4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(N6CCN(CCC(F)(F)F)CC6)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C34H32ClF5N6O3/c1-48-23-5-3-20(29(15-23)49-2)18-46-19-28-31(33(46)47)24(35)16-27(43-28)32-25(36)13-21(14-26(32)37)42-30-6-4-22(17-41-30)45-11-9-44(10-12-45)8-7-34(38,39)40/h3-6,13-17H,7-12,18-19H2,1-2H3,(H,41,42)
InChIKeyXFJSPHPLTNFKQP-UHFFFAOYSA-N
MW703.11 g/mol
LogP7.07
Rot. Bonds10

About 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129064717) has the molecular formula C34H32ClF5N6O3 and a molecular weight of 703.11 g/mol. Its IUPAC name is 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129064717
Molecular FormulaC34H32ClF5N6O3
Molecular Weight703.11 g/mol
Exact Mass702.21
IUPAC Name4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(N6CCN(CCC(F)(F)F)CC6)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C34H32ClF5N6O3/c1-48-23-5-3-20(29(15-23)49-2)18-46-19-28-31(33(46)47)24(35)16-27(43-28)32-25(36)13-21(14-26(32)37)42-30-6-4-22(17-41-30)45-11-9-44(10-12-45)8-7-34(38,39)40/h3-6,13-17H,7-12,18-19H2,1-2H3,(H,41,42)
InChIKeyXFJSPHPLTNFKQP-UHFFFAOYSA-N
XLogP7.07
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.11
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129064717) is 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(N6CCN(CCC(F)(F)F)CC6)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1.
What is the InChIKey of 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XFJSPHPLTNFKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF5N6O3/c1-48-23-5-3-20(29(15-23)49-2)18-46-19-28-31(33(46)47)24(35)16-27(43-28)32-25(36)13-21(14-26(32)37)42-30-6-4-22(17-41-30)45-11-9-44(10-12-45)8-7-34(38,39)40/h3-6,13-17H,7-12,18-19H2,1-2H3,(H,41,42).
What are the key properties of 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 703.11 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2,6-difluoro-4-[[5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129064717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).