6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide

C33H31F2N5O5 — CID 137084034

About 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide

6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide (PubChem CID 137084034) has the molecular formula C33H31F2N5O5 and a molecular weight of 615.64 g/mol. Its IUPAC name is 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide
• PubChem CID: 137084034
• Molecular Formula: C33H31F2N5O5
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.23
• IUPAC Name: 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide
• SMILES: COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C(=O)NC5CCOCC5)cn4)c3c2O)c(OC)c1
• InChI: InChI=1S/C33H31F2N5O5/c1-43-22-8-6-20(28(14-22)44-2)17-40-18-27-31(33(40)42)26(15-25(38-27)30-23(34)4-3-5-24(30)35)39-29-9-7-19(16-36-29)32(41)37-21-10-12-45-13-11-21/h3-9,14-16,18,21,42H,10-13,17H2,1-2H3,(H,36,39)(H,37,41)
• InChIKey: LQSSHIVRKXKBSP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 119.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide?

The IUPAC name of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide (CID 137084034) is 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C(=O)NC5CCOCC5)cn4)c3c2O)c(OC)c1.

What is the InChIKey of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide?

The InChIKey is LQSSHIVRKXKBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O5/c1-43-22-8-6-20(28(14-22)44-2)17-40-18-27-31(33(40)42)26(15-25(38-27)30-23(34)4-3-5-24(30)35)39-29-9-7-19(16-36-29)32(41)37-21-10-12-45-13-11-21/h3-9,14-16,18,21,42H,10-13,17H2,1-2H3,(H,36,39)(H,37,41).

What are the key properties of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide?

6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide has a molecular weight of 615.64 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 137084034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).