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

C31H34FN5O5S — CID 66736062

IUPACN-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=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)
InChIKeyZOIOSHRFWMONHL-UHFFFAOYSA-N
MW607.71 g/mol
LogP4.85
Rot. Bonds8

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 NameN-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
PubChem CID66736062
Molecular FormulaC31H34FN5O5S
Molecular Weight607.71 g/mol
Exact Mass607.23
IUPAC NameN-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=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)
InChIKeyZOIOSHRFWMONHL-UHFFFAOYSA-N
XLogP4.85
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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).