3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide

C21H17ClF2N6O5S — CID 170356783

About 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide

3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide (PubChem CID 170356783) has the molecular formula C21H17ClF2N6O5S and a molecular weight of 538.92 g/mol. Its IUPAC name is 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide
• PubChem CID: 170356783
• Molecular Formula: C21H17ClF2N6O5S
• Molecular Weight: 538.92 g/mol
• Exact Mass: 538.06
• IUPAC Name: 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide
• SMILES: CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)c(=O)n(C)c12
• InChI: InChI=1S/C21H17ClF2N6O5S/c1-25-18(31)17-20-29(2)21(32)11(8-30(20)9-27-17)15-12(23)4-5-13(16(15)24)28-36(33,34)14-6-10(22)7-26-19(14)35-3/h4-9,28H,1-3H3,(H,25,31)
• InChIKey: VOYNXUNWILLDJG-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.92
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide?

The IUPAC name of 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide (CID 170356783) is 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide.

What is the SMILES notation for 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide?

The canonical SMILES for 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide is CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)c(=O)n(C)c12.

What is the InChIKey of 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide?

The InChIKey is VOYNXUNWILLDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6O5S/c1-25-18(31)17-20-29(2)21(32)11(8-30(20)9-27-17)15-12(23)4-5-13(16(15)24)28-36(33,34)14-6-10(22)7-26-19(14)35-3/h4-9,28H,1-3H3,(H,25,31).

What are the key properties of 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide?

3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide has a molecular weight of 538.92 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 170356783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).