N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide

C31H34FN5O5S — CID 66736062

About N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide

N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide (PubChem CID 66736062) has the molecular formula C31H34FN5O5S and a molecular weight of 607.71 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
• PubChem CID: 66736062
• Molecular Formula: C31H34FN5O5S
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.23
• IUPAC Name: N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H34FN5O5S/c1-37-13-9-22(10-14-37)42-23-5-7-26(29(18-23)33-21-11-15-41-16-12-21)31(38)34-30-27-19-25(6-8-28(27)35-36-30)43(39,40)24-4-2-3-20(32)17-24/h2-8,17-19,21-22,33H,9-16H2,1H3,(H2,34,35,36,38)
• InChIKey: ZOIOSHRFWMONHL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide (CID 66736062) is N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide is CN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?

The InChIKey is ZOIOSHRFWMONHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O5S/c1-37-13-9-22(10-14-37)42-23-5-7-26(29(18-23)33-21-11-15-41-16-12-21)31(38)34-30-27-19-25(6-8-28(27)35-36-30)43(39,40)24-4-2-3-20(32)17-24/h2-8,17-19,21-22,33H,9-16H2,1H3,(H2,34,35,36,38).

What are the key properties of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?

N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide has a molecular weight of 607.71 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 66736062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).