3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H31F3N6O2 — CID 70688403

IUPAC3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC(C)=O)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N6O2/c1-3-38-11-13-39(14-12-38)18-23-7-9-24(17-26(23)30(31,32)33)35-29(41)22-6-4-5-20(15-22)21-8-10-25-27(16-21)36-37-28(25)34-19(2)40/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,35,41)(H2,34,36,37,40)
InChIKeyBCXLDFKFEHFPNL-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.60
Rot. Bonds7

About 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 70688403) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID70688403
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC(C)=O)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N6O2/c1-3-38-11-13-39(14-12-38)18-23-7-9-24(17-26(23)30(31,32)33)35-29(41)22-6-4-5-20(15-22)21-8-10-25-27(16-21)36-37-28(25)34-19(2)40/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,35,41)(H2,34,36,37,40)
InChIKeyBCXLDFKFEHFPNL-UHFFFAOYSA-N
XLogP5.60
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 70688403) is 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC(C)=O)n[nH]c5c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BCXLDFKFEHFPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-3-38-11-13-39(14-12-38)18-23-7-9-24(17-26(23)30(31,32)33)35-29(41)22-6-4-5-20(15-22)21-8-10-25-27(16-21)36-37-28(25)34-19(2)40/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,35,41)(H2,34,36,37,40).
What are the key properties of 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 564.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70688403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).