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

C32H33F3N6O2 — CID 53373589

IUPAC3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H33F3N6O2/c1-2-40-12-14-41(15-13-40)19-24-8-10-25(18-27(24)32(33,34)35)36-31(43)23-5-3-4-21(16-23)22-9-11-26-28(17-22)38-39-29(26)37-30(42)20-6-7-20/h3-5,8-11,16-18,20H,2,6-7,12-15,19H2,1H3,(H,36,43)(H2,37,38,39,42)
InChIKeyFVESJAXAINWQOW-UHFFFAOYSA-N
MW590.65 g/mol
LogP5.99
Rot. Bonds8

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

3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 53373589) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID53373589
Molecular FormulaC32H33F3N6O2
Molecular Weight590.65 g/mol
Exact Mass590.26
IUPAC Name3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H33F3N6O2/c1-2-40-12-14-41(15-13-40)19-24-8-10-25(18-27(24)32(33,34)35)36-31(43)23-5-3-4-21(16-23)22-9-11-26-28(17-22)38-39-29(26)37-30(42)20-6-7-20/h3-5,8-11,16-18,20H,2,6-7,12-15,19H2,1H3,(H,36,43)(H2,37,38,39,42)
InChIKeyFVESJAXAINWQOW-UHFFFAOYSA-N
XLogP5.99
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 53373589) is 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FVESJAXAINWQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c1-2-40-12-14-41(15-13-40)19-24-8-10-25(18-27(24)32(33,34)35)36-31(43)23-5-3-4-21(16-23)22-9-11-26-28(17-22)38-39-29(26)37-30(42)20-6-7-20/h3-5,8-11,16-18,20H,2,6-7,12-15,19H2,1H3,(H,36,43)(H2,37,38,39,42).
What are the key properties of 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 590.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 53373589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).