2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide

C22H20F3N5O4S — CID 67493600

About 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide

2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide (PubChem CID 67493600) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide
• PubChem CID: 67493600
• Molecular Formula: C22H20F3N5O4S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide
• SMILES: CC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c(NC(=O)c3c(F)cccc3C(N)=O)n[nH]c21
• InChI: InChI=1S/C22H20F3N5O4S/c1-22(2)10-30(35(33,34)13-7-11(23)6-12(24)8-13)9-15-18(22)28-29-20(15)27-21(32)17-14(19(26)31)4-3-5-16(17)25/h3-8H,9-10H2,1-2H3,(H2,26,31)(H2,27,28,29,32)
• InChIKey: PLTLRMCPPJLWPF-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 138.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide?

The IUPAC name of 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide (CID 67493600) is 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide.

What is the SMILES notation for 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide?

The canonical SMILES for 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide is CC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c(NC(=O)c3c(F)cccc3C(N)=O)n[nH]c21.

What is the InChIKey of 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide?

The InChIKey is PLTLRMCPPJLWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-22(2)10-30(35(33,34)13-7-11(23)6-12(24)8-13)9-15-18(22)28-29-20(15)27-21(32)17-14(19(26)31)4-3-5-16(17)25/h3-8H,9-10H2,1-2H3,(H2,26,31)(H2,27,28,29,32).

What are the key properties of 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide?

2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide has a molecular weight of 507.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide is sourced from PubChem (CID 67493600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).