3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H21ClF2N8O2 — CID 163250188

About 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163250188) has the molecular formula C23H21ClF2N8O2 and a molecular weight of 514.92 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163250188
• Molecular Formula: C23H21ClF2N8O2
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.14
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccnc(Nc3ccn(CC(F)F)n3)n2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C23H21ClF2N8O2/c1-36-21-12(24)3-2-4-15(21)30-20-18-13(5-8-27-22(18)35)29-19(20)14-6-9-28-23(31-14)32-17-7-10-34(33-17)11-16(25)26/h2-4,6-7,9-10,16,29-30H,5,8,11H2,1H3,(H,27,35)(H,28,31,32,33)
• InChIKey: NKUINNPBDXPSFW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 121.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163250188) is 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccnc(Nc3ccn(CC(F)F)n3)n2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is NKUINNPBDXPSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N8O2/c1-36-21-12(24)3-2-4-15(21)30-20-18-13(5-8-27-22(18)35)29-19(20)14-6-9-28-23(31-14)32-17-7-10-34(33-17)11-16(25)26/h2-4,6-7,9-10,16,29-30H,5,8,11H2,1H3,(H,27,35)(H,28,31,32,33).

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 514.92 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163250188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).