2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide

C27H27ClN4O3 — CID 168968275

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
SMILESCOc1cccc(-n2ncc3c(NC(=O)c4cc(CNC(=O)C(C)(C)C)ccc4Cl)cccc32)c1
InChIInChI=1S/C27H27ClN4O3/c1-27(2,3)26(34)29-15-17-11-12-22(28)20(13-17)25(33)31-23-9-6-10-24-21(23)16-30-32(24)18-7-5-8-19(14-18)35-4/h5-14,16H,15H2,1-4H3,(H,29,34)(H,31,33)
InChIKeyIQNAUFVQLCUDMP-UHFFFAOYSA-N
MW490.99 g/mol
LogP5.60
Rot. Bonds6

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide (PubChem CID 168968275) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
PubChem CID168968275
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
SMILESCOc1cccc(-n2ncc3c(NC(=O)c4cc(CNC(=O)C(C)(C)C)ccc4Cl)cccc32)c1
InChIInChI=1S/C27H27ClN4O3/c1-27(2,3)26(34)29-15-17-11-12-22(28)20(13-17)25(33)31-23-9-6-10-24-21(23)16-30-32(24)18-7-5-8-19(14-18)35-4/h5-14,16H,15H2,1-4H3,(H,29,34)(H,31,33)
InChIKeyIQNAUFVQLCUDMP-UHFFFAOYSA-N
XLogP5.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methoxy-3-pyridinyl)indazol-4-yl]benzamide
CID 168968273
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-(5-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968324
2-chloro-N-[1-(6-cyano-3-pyridinyl)indazol-4-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 168968017
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-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968310
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide
CID 168968201
2-chloro-N-[1-(4-chlorophenyl)indazol-4-yl]-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 168968066
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide
CID 168968291
5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]-2-(trifluoromethyl)benzamide
CID 168968151
5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968124
5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968091

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide (CID 168968275) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide is COc1cccc(-n2ncc3c(NC(=O)c4cc(CNC(=O)C(C)(C)C)ccc4Cl)cccc32)c1.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide?
The InChIKey is IQNAUFVQLCUDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-27(2,3)26(34)29-15-17-11-12-22(28)20(13-17)25(33)31-23-9-6-10-24-21(23)16-30-32(24)18-7-5-8-19(14-18)35-4/h5-14,16H,15H2,1-4H3,(H,29,34)(H,31,33).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide has a molecular weight of 490.99 g/mol, XLogP of 5.60, 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-(3-methoxyphenyl)indazol-4-yl]benzamide is sourced from PubChem (CID 168968275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).