2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide

C28H25ClN6O2 — CID 122473179

IUPAC2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc(O)c2c3c(nn2c1)CCC(NC(=O)c1c(C)cc(-n2cnnc2)cc1Cl)(c1ccccc1)C3
InChIInChI=1S/C28H25ClN6O2/c1-17-10-24(36)26-21-13-28(19-6-4-3-5-7-19,9-8-23(21)33-35(26)14-17)32-27(37)25-18(2)11-20(12-22(25)29)34-15-30-31-16-34/h3-7,10-12,14-16,36H,8-9,13H2,1-2H3,(H,32,37)
InChIKeyBTQQHEKCHBTWMD-UHFFFAOYSA-N
MW513.00 g/mol
LogP4.71
Rot. Bonds4

About 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 122473179) has the molecular formula C28H25ClN6O2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID122473179
Molecular FormulaC28H25ClN6O2
Molecular Weight513.00 g/mol
Exact Mass512.17
IUPAC Name2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc(O)c2c3c(nn2c1)CCC(NC(=O)c1c(C)cc(-n2cnnc2)cc1Cl)(c1ccccc1)C3
InChIInChI=1S/C28H25ClN6O2/c1-17-10-24(36)26-21-13-28(19-6-4-3-5-7-19,9-8-23(21)33-35(26)14-17)32-27(37)25-18(2)11-20(12-22(25)29)34-15-30-31-16-34/h3-7,10-12,14-16,36H,8-9,13H2,1-2H3,(H,32,37)
InChIKeyBTQQHEKCHBTWMD-UHFFFAOYSA-N
XLogP4.71
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide with MolForge

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Related Compounds

N-[(2r)-10-Hydroxy-2,7-Dimethyl-1,2,3,4-Tetrahydropyrido[1,2-B]indazol-2-Yl]-4-(4h-1,2,4-Triazol-4-Yl)benzamide
CID 122473225
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(1,2,4-triazol-4-yl)benzamide
CID 118736129
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 118736130
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
CID 118736131
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide
CID 118736133
2,6-dichloro-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122193791
2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122193881
1-[3-chloro-4-[[(2R)-2,8-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 122193889
1-[3-chloro-4-[(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 145985550
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-pyrazol-1-ylbenzamide
CID 118736134
US10351558, Example 8
CID 122472993
US10351558, Example 38
CID 122473050

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide (CID 122473179) is 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide is Cc1cc(O)c2c3c(nn2c1)CCC(NC(=O)c1c(C)cc(-n2cnnc2)cc1Cl)(c1ccccc1)C3.
What is the InChIKey of 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is BTQQHEKCHBTWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2/c1-17-10-24(36)26-21-13-28(19-6-4-3-5-7-19,9-8-23(21)33-35(26)14-17)32-27(37)25-18(2)11-20(12-22(25)29)34-15-30-31-16-34/h3-7,10-12,14-16,36H,8-9,13H2,1-2H3,(H,32,37).
What are the key properties of 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 513.00 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-6-methyl-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 122473179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).