2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C25H30FN7O4S — CID 67494269

About 2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67494269) has the molecular formula C25H30FN7O4S and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 67494269
• Molecular Formula: C25H30FN7O4S
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COc1cc(F)cc(S(=O)(=O)N2CCc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4N)c3C2)c1
• InChI: InChI=1S/C25H30FN7O4S/c1-31-7-9-32(10-8-31)17-3-4-20(22(27)13-17)25(34)28-24-21-15-33(6-5-23(21)29-30-24)38(35,36)19-12-16(26)11-18(14-19)37-2/h3-4,11-14H,5-10,15,27H2,1-2H3,(H2,28,29,30,34)
• InChIKey: YGVGYWYZLPLXAM-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 136.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 67494269) is 2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for 2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is COc1cc(F)cc(S(=O)(=O)N2CCc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4N)c3C2)c1.

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

The InChIKey is YGVGYWYZLPLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O4S/c1-31-7-9-32(10-8-31)17-3-4-20(22(27)13-17)25(34)28-24-21-15-33(6-5-23(21)29-30-24)38(35,36)19-12-16(26)11-18(14-19)37-2/h3-4,11-14H,5-10,15,27H2,1-2H3,(H2,28,29,30,34).

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

2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 543.63 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67494269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).