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

C28H29F3N6O — CID 70690446

IUPAC3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(N)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N6O/c1-2-36-10-12-37(13-11-36)17-21-6-8-22(16-24(21)28(29,30)31)33-27(38)20-5-3-4-18(14-20)19-7-9-23-25(15-19)34-35-26(23)32/h3-9,14-16H,2,10-13,17H2,1H3,(H,33,38)(H3,32,34,35)
InChIKeyKJKHQXIRRRKSQM-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.22
Rot. Bonds6

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

3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 70690446) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID70690446
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(N)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N6O/c1-2-36-10-12-37(13-11-36)17-21-6-8-22(16-24(21)28(29,30)31)33-27(38)20-5-3-4-18(14-20)19-7-9-23-25(15-19)34-35-26(23)32/h3-9,14-16H,2,10-13,17H2,1H3,(H,33,38)(H3,32,34,35)
InChIKeyKJKHQXIRRRKSQM-UHFFFAOYSA-N
XLogP5.22
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 70690446) is 3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(N)n[nH]c5c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KJKHQXIRRRKSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-2-36-10-12-37(13-11-36)17-21-6-8-22(16-24(21)28(29,30)31)33-27(38)20-5-3-4-18(14-20)19-7-9-23-25(15-19)34-35-26(23)32/h3-9,14-16H,2,10-13,17H2,1H3,(H,33,38)(H3,32,34,35).
What are the key properties of 3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 522.58 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70690446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).