3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

C28H24F3N5O2 — CID 155386698

IUPAC3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESNc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C28H24F3N5O2/c29-28(30,31)23-16-22(10-9-21(23)17-36-11-13-38-14-12-36)33-27(37)20-5-1-3-18(15-20)7-8-19-4-2-6-24-25(19)26(32)35-34-24/h1-6,9-10,15-16H,11-14,17H2,(H,33,37)(H3,32,34,35)
InChIKeyGJNWPXMEFQRJIZ-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.65
Rot. Bonds4

About 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155386698) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID155386698
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESNc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C28H24F3N5O2/c29-28(30,31)23-16-22(10-9-21(23)17-36-11-13-38-14-12-36)33-27(37)20-5-1-3-18(15-20)7-8-19-4-2-6-24-25(19)26(32)35-34-24/h1-6,9-10,15-16H,11-14,17H2,(H,33,37)(H3,32,34,35)
InChIKeyGJNWPXMEFQRJIZ-UHFFFAOYSA-N
XLogP4.65
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-amino-1H-indazol-4-yl)phenyl]benzamide
CID 16125109
(3-Amino-1h-Indazol-5-Yl)[(2s)-2-(4-Fluorophenyl)piperidin-1-Yl]methanone
CID 118879516
N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(3-(methylamino)-1H-indazol-6-yl)benzamide
CID 70682038
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 70690444
3-(3-amino-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 70690446
N-{4-[3-amino-7-(4-morpholinylmethyl)-1H-indazol-4-yl]phenyl}-N''-(3-methylphenyl)urea
CID 11465254
3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide
CID 25174496
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25175712
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25176332
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 25176649
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 53373589
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 59577345

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (CID 155386698) is 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c3)c12.
What is the InChIKey of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GJNWPXMEFQRJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c29-28(30,31)23-16-22(10-9-21(23)17-36-11-13-38-14-12-36)33-27(37)20-5-1-3-18(15-20)7-8-19-4-2-6-24-25(19)26(32)35-34-24/h1-6,9-10,15-16H,11-14,17H2,(H,33,37)(H3,32,34,35).
What are the key properties of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 519.53 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155386698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).