N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide

C26H28F3N5O4S — CID 67202476

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

N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide (PubChem CID 67202476) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide
• PubChem CID: 67202476
• Molecular Formula: C26H28F3N5O4S
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.18
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide
• SMILES: CC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c(NC(=O)c3c(F)cccc3NC3CCOCC3)n[nH]c21
• InChI: InChI=1S/C26H28F3N5O4S/c1-26(2)14-34(39(36,37)18-11-15(27)10-16(28)12-18)13-19-23(26)32-33-24(19)31-25(35)22-20(29)4-3-5-21(22)30-17-6-8-38-9-7-17/h3-5,10-12,17,30H,6-9,13-14H2,1-2H3,(H2,31,32,33,35)
• InChIKey: SZOPJAUPMPWVNT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide (CID 67202476) is N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide is CC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c(NC(=O)c3c(F)cccc3NC3CCOCC3)n[nH]c21.

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

The InChIKey is SZOPJAUPMPWVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c1-26(2)14-34(39(36,37)18-11-15(27)10-16(28)12-18)13-19-23(26)32-33-24(19)31-25(35)22-20(29)4-3-5-21(22)30-17-6-8-38-9-7-17/h3-5,10-12,17,30H,6-9,13-14H2,1-2H3,(H2,31,32,33,35).

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

N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide has a molecular weight of 563.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-fluoro-6-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 67202476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).