6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide

C33H30ClF2N5O5 — CID 129064348

About 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide

6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide (PubChem CID 129064348) has the molecular formula C33H30ClF2N5O5 and a molecular weight of 650.08 g/mol. Its IUPAC name is 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide
• PubChem CID: 129064348
• Molecular Formula: C33H30ClF2N5O5
• Molecular Weight: 650.08 g/mol
• Exact Mass: 649.19
• IUPAC Name: 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(C(=O)NC6CCOCC6)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C33H30ClF2N5O5/c1-44-22-5-3-19(28(13-22)45-2)16-41-17-27-30(33(41)43)23(34)14-26(40-27)31-24(35)11-21(12-25(31)36)38-29-6-4-18(15-37-29)32(42)39-20-7-9-46-10-8-20/h3-6,11-15,20H,7-10,16-17H2,1-2H3,(H,37,38)(H,39,42)
• InChIKey: VMUDPLBQTLDEHM-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.08
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide?

The IUPAC name of 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide (CID 129064348) is 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide is COc1ccc(CN2Cc3nc(-c4c(F)cc(Nc5ccc(C(=O)NC6CCOCC6)cn5)cc4F)cc(Cl)c3C2=O)c(OC)c1.

What is the InChIKey of 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide?

The InChIKey is VMUDPLBQTLDEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF2N5O5/c1-44-22-5-3-19(28(13-22)45-2)16-41-17-27-30(33(41)43)23(34)14-26(40-27)31-24(35)11-21(12-25(31)36)38-29-6-4-18(15-37-29)32(42)39-20-7-9-46-10-8-20/h3-6,11-15,20H,7-10,16-17H2,1-2H3,(H,37,38)(H,39,42).

What are the key properties of 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide?

6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide has a molecular weight of 650.08 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 129064348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).