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

C29H31F3N6O — CID 70682038

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H31F3N6O/c1-3-37-11-13-38(14-12-37)18-22-7-9-23(17-25(22)29(30,31)32)34-28(39)21-6-4-5-19(15-21)20-8-10-24-26(16-20)35-36-27(24)33-2/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,34,39)(H2,33,35,36)
InChIKeyWVTRAYQNVKHUMI-UHFFFAOYSA-N
MW536.60 g/mol
LogP5.68
Rot. Bonds7

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide (PubChem CID 70682038) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide
PubChem CID70682038
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H31F3N6O/c1-3-37-11-13-38(14-12-37)18-22-7-9-23(17-25(22)29(30,31)32)34-28(39)21-6-4-5-19(15-21)20-8-10-24-26(16-20)35-36-27(24)33-2/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,34,39)(H2,33,35,36)
InChIKeyWVTRAYQNVKHUMI-UHFFFAOYSA-N
XLogP5.68
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide (CID 70682038) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC)n[nH]c5c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide?
The InChIKey is WVTRAYQNVKHUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-3-37-11-13-38(14-12-37)18-22-7-9-23(17-25(22)29(30,31)32)34-28(39)21-6-4-5-19(15-21)20-8-10-24-26(16-20)35-36-27(24)33-2/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,34,39)(H2,33,35,36).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide has a molecular weight of 536.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(methylamino)-1H-indazol-6-yl]benzamide is sourced from PubChem (CID 70682038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).