2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide

C26H22ClF3N4O3 — CID 168967960

IUPAC2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
SMILESCOCCC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22ClF3N4O3/c1-37-12-11-24(35)31-14-16-5-10-21(27)19(13-16)25(36)33-22-3-2-4-23-20(22)15-32-34(23)18-8-6-17(7-9-18)26(28,29)30/h2-10,13,15H,11-12,14H2,1H3,(H,31,35)(H,33,36)
InChIKeyZKMGOOYIOUOTMQ-UHFFFAOYSA-N
MW530.93 g/mol
LogP5.60
Rot. Bonds8

About 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide

2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide (PubChem CID 168967960) has the molecular formula C26H22ClF3N4O3 and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
PubChem CID168967960
Molecular FormulaC26H22ClF3N4O3
Molecular Weight530.93 g/mol
Exact Mass530.13
IUPAC Name2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
SMILESCOCCC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22ClF3N4O3/c1-37-12-11-24(35)31-14-16-5-10-21(27)19(13-16)25(36)33-22-3-2-4-23-20(22)15-32-34(23)18-8-6-17(7-9-18)26(28,29)30/h2-10,13,15H,11-12,14H2,1H3,(H,31,35)(H,33,36)
InChIKeyZKMGOOYIOUOTMQ-UHFFFAOYSA-N
XLogP5.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-methylindazole-5-carboxamide
CID 77844718
2,6-dichloro-N-ethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
CID 24937936
2-Chloro-N-ethyl-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45269354
5H-1-benzazepin-5-ylidene acetamide, 1d
CID 44520854
2,6-dichloro-N-ethyl-N-[(2R)-3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
CID 53321912
4-chloro-2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226379
1-(4-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 58138845
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304145
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304147
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304151
3-[[4-[1-[6-Chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304219
3-[[4-[(1R)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The IUPAC name of 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide (CID 168967960) is 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide is COCCC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The InChIKey is ZKMGOOYIOUOTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O3/c1-37-12-11-24(35)31-14-16-5-10-21(27)19(13-16)25(36)33-22-3-2-4-23-20(22)15-32-34(23)18-8-6-17(7-9-18)26(28,29)30/h2-10,13,15H,11-12,14H2,1H3,(H,31,35)(H,33,36).
What are the key properties of 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide has a molecular weight of 530.93 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methoxypropanoylamino)methyl]-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide is sourced from PubChem (CID 168967960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).