N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide

C23H22F4N6O3 — CID 88573897

About N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide

N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 88573897) has the molecular formula C23H22F4N6O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 88573897
• Molecular Formula: C23H22F4N6O3
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C)c3c(n2)C(C)N(c2cnn(CC(F)F)c2)C3=O)cc1C(=O)NCC(F)F
• InChI: InChI=1S/C23H22F4N6O3/c1-11-4-16(13-5-15(22(36-3)29-6-13)21(34)28-8-17(24)25)31-20-12(2)33(23(35)19(11)20)14-7-30-32(9-14)10-18(26)27/h4-7,9,12,17-18H,8,10H2,1-3H3,(H,28,34)
• InChIKey: ORMTYBFLYCETQO-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide?

The IUPAC name of N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide (CID 88573897) is N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C)c3c(n2)C(C)N(c2cnn(CC(F)F)c2)C3=O)cc1C(=O)NCC(F)F.

What is the InChIKey of N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide?

The InChIKey is ORMTYBFLYCETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O3/c1-11-4-16(13-5-15(22(36-3)29-6-13)21(34)28-8-17(24)25)31-20-12(2)33(23(35)19(11)20)14-7-30-32(9-14)10-18(26)27/h4-7,9,12,17-18H,8,10H2,1-3H3,(H,28,34).

What are the key properties of N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide?

N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 506.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-5-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4,7-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 88573897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).