2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide

C27H27Cl2N5O2 — CID 168968036

IUPAC2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide
SMILESCc1cc(-n2ncc3c(NC(=O)c4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)cccc32)cc(C)n1
InChIInChI=1S/C27H27Cl2N5O2/c1-15-11-18(12-16(2)32-15)34-22-8-6-7-21(19(22)14-31-34)33-25(35)23-20(28)10-9-17(24(23)29)13-30-26(36)27(3,4)5/h6-12,14H,13H2,1-5H3,(H,30,36)(H,33,35)
InChIKeySJMUYVNCKIVGAG-UHFFFAOYSA-N
MW524.45 g/mol
LogP6.26
Rot. Bonds5

About 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide

2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide (PubChem CID 168968036) has the molecular formula C27H27Cl2N5O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide
PubChem CID168968036
Molecular FormulaC27H27Cl2N5O2
Molecular Weight524.45 g/mol
Exact Mass523.15
IUPAC Name2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide
SMILESCc1cc(-n2ncc3c(NC(=O)c4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)cccc32)cc(C)n1
InChIInChI=1S/C27H27Cl2N5O2/c1-15-11-18(12-16(2)32-15)34-22-8-6-7-21(19(22)14-31-34)33-25(35)23-20(28)10-9-17(24(23)29)13-30-26(36)27(3,4)5/h6-12,14H,13H2,1-5H3,(H,30,36)(H,33,35)
InChIKeySJMUYVNCKIVGAG-UHFFFAOYSA-N
XLogP6.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
CID 168968275
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-[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-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide
CID 168968291
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
CID 58483267
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide
CID 71569989
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
CID 168967958

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide?
The IUPAC name of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide (CID 168968036) is 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide?
The canonical SMILES for 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide is Cc1cc(-n2ncc3c(NC(=O)c4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)cccc32)cc(C)n1.
What is the InChIKey of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide?
The InChIKey is SJMUYVNCKIVGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O2/c1-15-11-18(12-16(2)32-15)34-22-8-6-7-21(19(22)14-31-34)33-25(35)23-20(28)10-9-17(24(23)29)13-30-26(36)27(3,4)5/h6-12,14H,13H2,1-5H3,(H,30,36)(H,33,35).
What are the key properties of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide?
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide has a molecular weight of 524.45 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide is sourced from PubChem (CID 168968036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).