2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide

C23H22ClN5O2 — CID 118736133

IUPAC2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide
SMILESCc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2ccnc2)cc1Cl)C3
InChIInChI=1S/C23H22ClN5O2/c1-14-3-6-20(30)21-17-12-23(2,8-7-19(17)27-29(14)21)26-22(31)16-5-4-15(11-18(16)24)28-10-9-25-13-28/h3-6,9-11,13,30H,7-8,12H2,1-2H3,(H,26,31)
InChIKeyZMKKRPZRVUZEPG-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.86
Rot. Bonds3

About 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide

2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide (PubChem CID 118736133) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide
PubChem CID118736133
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide
SMILESCc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2ccnc2)cc1Cl)C3
InChIInChI=1S/C23H22ClN5O2/c1-14-3-6-20(30)21-17-12-23(2,8-7-19(17)27-29(14)21)26-22(31)16-5-4-15(11-18(16)24)28-10-9-25-13-28/h3-6,9-11,13,30H,7-8,12H2,1-2H3,(H,26,31)
InChIKeyZMKKRPZRVUZEPG-UHFFFAOYSA-N
XLogP3.86
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
CID 118736124
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
2,6-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
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
US10351558, Example 51
CID 122473055

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide?
The IUPAC name of 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) is 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide.
What is the SMILES notation for 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide?
The canonical SMILES for 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide is Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2ccnc2)cc1Cl)C3.
What is the InChIKey of 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide?
The InChIKey is ZMKKRPZRVUZEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14-3-6-20(30)21-17-12-23(2,8-7-19(17)27-29(14)21)26-22(31)16-5-4-15(11-18(16)24)28-10-9-25-13-28/h3-6,9-11,13,30H,7-8,12H2,1-2H3,(H,26,31).
What are the key properties of 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide?
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide has a molecular weight of 435.92 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 118736133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).