2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

C20H25ClN4O2 — CID 126788691

IUPAC2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2CCc3[nH]ncc3C2)c1
InChIInChI=1S/C20H25ClN4O2/c1-20(2,3)10-18(26)23-14-4-6-16(21)15(9-14)19(27)24-13-5-7-17-12(8-13)11-22-25-17/h4,6,9,11,13H,5,7-8,10H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyANMWWUJGZQLTKB-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.73
Rot. Bonds4

About 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide (PubChem CID 126788691) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
PubChem CID126788691
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2CCc3[nH]ncc3C2)c1
InChIInChI=1S/C20H25ClN4O2/c1-20(2,3)10-18(26)23-14-4-6-16(21)15(9-14)19(27)24-13-5-7-17-12(8-13)11-22-25-17/h4,6,9,11,13H,5,7-8,10H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyANMWWUJGZQLTKB-UHFFFAOYSA-N
XLogP3.73
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(3,3-dimethylbutanoylamino)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119390511
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
CID 154848114
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
CID 119612583
3-(3-hydroxy-3-methylbutyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
CID 70713171
1-(6-tert-butylpyridazin-3-yl)-3-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
CID 97327583
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
CID 119525205
2-chloro-N-cyclopentyl-5-(propanoylamino)benzamide
CID 50875940
3-methyl-1-propyl-N-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrazole-4-carboxamide
CID 97147352
2-[(2-chlorophenyl)methoxy]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
CID 126783698
5-[(2-aminoacetyl)amino]-2-chloro-N-cyclopropylbenzamide;hydrochloride
CID 119283832
5-[(2-amino-2-methylpentanoyl)amino]-2-chloro-N-cyclopropylbenzamide;hydrochloride
CID 119713294
2-chloro-5-(3-methylbutanoylamino)-N-piperidin-4-ylbenzamide
CID 119386824

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide?
The IUPAC name of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide (CID 126788691) is 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide.
What is the SMILES notation for 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide?
The canonical SMILES for 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide is CC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2CCc3[nH]ncc3C2)c1.
What is the InChIKey of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide?
The InChIKey is ANMWWUJGZQLTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-20(2,3)10-18(26)23-14-4-6-16(21)15(9-14)19(27)24-13-5-7-17-12(8-13)11-22-25-17/h4,6,9,11,13H,5,7-8,10H2,1-3H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide?
2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide has a molecular weight of 388.90 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide is sourced from PubChem (CID 126788691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).