N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C31H34F2N6O4S — CID 66736345

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34F2N6O4S/c1-2-38-9-11-39(12-10-38)23-3-5-26(29(18-23)34-22-7-13-43-14-8-22)31(40)35-30-27-19-24(4-6-28(27)36-37-30)44(41,42)25-16-20(32)15-21(33)17-25/h3-6,15-19,22,34H,2,7-14H2,1H3,(H2,35,36,37,40)
InChIKeyLZFSCZQROJWPEW-UHFFFAOYSA-N
MW624.71 g/mol
LogP4.66
Rot. Bonds8

About N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 66736345) has the molecular formula C31H34F2N6O4S and a molecular weight of 624.71 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID66736345
Molecular FormulaC31H34F2N6O4S
Molecular Weight624.71 g/mol
Exact Mass624.23
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34F2N6O4S/c1-2-38-9-11-39(12-10-38)23-3-5-26(29(18-23)34-22-7-13-43-14-8-22)31(40)35-30-27-19-24(4-6-28(27)36-37-30)44(41,42)25-16-20(32)15-21(33)17-25/h3-6,15-19,22,34H,2,7-14H2,1H3,(H2,35,36,37,40)
InChIKeyLZFSCZQROJWPEW-UHFFFAOYSA-N
XLogP4.66
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.71
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 66736345) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is LZFSCZQROJWPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O4S/c1-2-38-9-11-39(12-10-38)23-3-5-26(29(18-23)34-22-7-13-43-14-8-22)31(40)35-30-27-19-24(4-6-28(27)36-37-30)44(41,42)25-16-20(32)15-21(33)17-25/h3-6,15-19,22,34H,2,7-14H2,1H3,(H2,35,36,37,40).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 624.71 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 66736345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).