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

C32H30ClF2N5O3 — CID 139400693

IUPAC4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)ccc(Nc5cc6c(cn5)CN(C(C)C)C6)c4F)cc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C32H30ClF2N5O3/c1-17(2)39-14-19-9-28(36-12-20(19)15-39)38-24-8-7-23(34)30(31(24)35)25-11-22(33)29-26(37-25)16-40(32(29)41)13-18-5-6-21(42-3)10-27(18)43-4/h5-12,17H,13-16H2,1-4H3,(H,36,38)
InChIKeyBXZUDERVARCOOJ-UHFFFAOYSA-N
MW606.07 g/mol
LogP6.72
Rot. Bonds8

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

4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 139400693) has the molecular formula C32H30ClF2N5O3 and a molecular weight of 606.07 g/mol. Its IUPAC name is 4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID139400693
Molecular FormulaC32H30ClF2N5O3
Molecular Weight606.07 g/mol
Exact Mass605.20
IUPAC Name4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)ccc(Nc5cc6c(cn5)CN(C(C)C)C6)c4F)cc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C32H30ClF2N5O3/c1-17(2)39-14-19-9-28(36-12-20(19)15-39)38-24-8-7-23(34)30(31(24)35)25-11-22(33)29-26(37-25)16-40(32(29)41)13-18-5-6-21(42-3)10-27(18)43-4/h5-12,17H,13-16H2,1-4H3,(H,36,38)
InChIKeyBXZUDERVARCOOJ-UHFFFAOYSA-N
XLogP6.72
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.07
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)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-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)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-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 139400693) is 4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)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-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)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-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)ccc(Nc5cc6c(cn5)CN(C(C)C)C6)c4F)cc(Cl)c3C2=O)c(OC)c1.
What is the InChIKey of 4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BXZUDERVARCOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N5O3/c1-17(2)39-14-19-9-28(36-12-20(19)15-39)38-24-8-7-23(34)30(31(24)35)25-11-22(33)29-26(37-25)16-40(32(29)41)13-18-5-6-21(42-3)10-27(18)43-4/h5-12,17H,13-16H2,1-4H3,(H,36,38).
What are the key properties of 4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 606.07 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2,6-difluoro-3-[(2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139400693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).