2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide

C28H26ClF3N4O3 — CID 168968310

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
SMILESCc1cc(OC(F)(F)F)ccc1-n1ncc2c(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)cccc21
InChIInChI=1S/C28H26ClF3N4O3/c1-16-12-18(39-28(30,31)32)9-11-23(16)36-24-7-5-6-22(20(24)15-34-36)35-25(37)19-13-17(8-10-21(19)29)14-33-26(38)27(2,3)4/h5-13,15H,14H2,1-4H3,(H,33,38)(H,35,37)
InChIKeyWZTFIRQOYJCAPV-UHFFFAOYSA-N
MW558.99 g/mol
LogP6.80
Rot. Bonds6

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide (PubChem CID 168968310) has the molecular formula C28H26ClF3N4O3 and a molecular weight of 558.99 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
PubChem CID168968310
Molecular FormulaC28H26ClF3N4O3
Molecular Weight558.99 g/mol
Exact Mass558.16
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
SMILESCc1cc(OC(F)(F)F)ccc1-n1ncc2c(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)cccc21
InChIInChI=1S/C28H26ClF3N4O3/c1-16-12-18(39-28(30,31)32)9-11-23(16)36-24-7-5-6-22(20(24)15-34-36)35-25(37)19-13-17(8-10-21(19)29)14-33-26(38)27(2,3)4/h5-13,15H,14H2,1-4H3,(H,33,38)(H,35,37)
InChIKeyWZTFIRQOYJCAPV-UHFFFAOYSA-N
XLogP6.80
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168967998
tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
CID 168967980
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(5-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968324
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
CID 168968275
2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968204
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968152
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methoxy-3-pyridinyl)indazol-4-yl]benzamide
CID 168968273
2-chloro-N-[1-(6-cyano-3-pyridinyl)indazol-4-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 168968017
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
CID 168967958
5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]-2-(trifluoromethyl)benzamide
CID 168968151
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide
CID 168968201
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide
CID 168968291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide (CID 168968310) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide is Cc1cc(OC(F)(F)F)ccc1-n1ncc2c(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)cccc21.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The InChIKey is WZTFIRQOYJCAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O3/c1-16-12-18(39-28(30,31)32)9-11-23(16)36-24-7-5-6-22(20(24)15-34-36)35-25(37)19-13-17(8-10-21(19)29)14-33-26(38)27(2,3)4/h5-13,15H,14H2,1-4H3,(H,33,38)(H,35,37).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide has a molecular weight of 558.99 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide is sourced from PubChem (CID 168968310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).