N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide

C27H33F2N7O3S — CID 67202269

About N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 67202269) has the molecular formula C27H33F2N7O3S and a molecular weight of 573.67 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide
• PubChem CID: 67202269
• Molecular Formula: C27H33F2N7O3S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide
• SMILES: CN1CCC(Nc2cc(N(C)C)ccc2C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)CC1
• InChI: InChI=1S/C27H33F2N7O3S/c1-34(2)20-4-5-22(25(15-20)30-19-6-9-35(3)10-7-19)27(37)31-26-23-16-36(11-8-24(23)32-33-26)40(38,39)21-13-17(28)12-18(29)14-21/h4-5,12-15,19,30H,6-11,16H2,1-3H3,(H2,31,32,33,37)
• InChIKey: PCNWGNZBPMDWKW-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide (CID 67202269) is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide is CN1CCC(Nc2cc(N(C)C)ccc2C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)CC1.

What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide?

The InChIKey is PCNWGNZBPMDWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O3S/c1-34(2)20-4-5-22(25(15-20)30-19-6-9-35(3)10-7-19)27(37)31-26-23-16-36(11-8-24(23)32-33-26)40(38,39)21-13-17(28)12-18(29)14-21/h4-5,12-15,19,30H,6-11,16H2,1-3H3,(H2,31,32,33,37).

What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide?

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 573.67 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 67202269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).