3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide

C28H25ClN6O3 — CID 122473118

IUPAC3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide
SMILESCc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnc4ccc(C(N)=O)cc42)cc1Cl)C3
InChIInChI=1S/C28H25ClN6O3/c1-15-3-8-24(36)25-19-13-28(2,10-9-21(19)33-35(15)25)32-27(38)18-6-5-17(12-20(18)29)34-14-31-22-7-4-16(26(30)37)11-23(22)34/h3-8,11-12,14,36H,9-10,13H2,1-2H3,(H2,30,37)(H,32,38)/t28-/m1/s1
InChIKeyYJVIZTUBVGWPPR-MUUNZHRXSA-N
MW529.00 g/mol
LogP4.12
Rot. Bonds4

About 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide

3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide (PubChem CID 122473118) has the molecular formula C28H25ClN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide
PubChem CID122473118
Molecular FormulaC28H25ClN6O3
Molecular Weight529.00 g/mol
Exact Mass528.17
IUPAC Name3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide
SMILESCc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnc4ccc(C(N)=O)cc42)cc1Cl)C3
InChIInChI=1S/C28H25ClN6O3/c1-15-3-8-24(36)25-19-13-28(2,10-9-21(19)33-35(15)25)32-27(38)18-6-5-17(12-20(18)29)34-14-31-22-7-4-16(26(30)37)11-23(22)34/h3-8,11-12,14,36H,9-10,13H2,1-2H3,(H2,30,37)(H,32,38)/t28-/m1/s1
InChIKeyYJVIZTUBVGWPPR-MUUNZHRXSA-N
XLogP4.12
TPSA127.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide (CID 122473118) is 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide is Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnc4ccc(C(N)=O)cc42)cc1Cl)C3.
What is the InChIKey of 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide?
The InChIKey is YJVIZTUBVGWPPR-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25ClN6O3/c1-15-3-8-24(36)25-19-13-28(2,10-9-21(19)33-35(15)25)32-27(38)18-6-5-17(12-20(18)29)34-14-31-22-7-4-16(26(30)37)11-23(22)34/h3-8,11-12,14,36H,9-10,13H2,1-2H3,(H2,30,37)(H,32,38)/t28-/m1/s1.
What are the key properties of 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide?
3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide has a molecular weight of 529.00 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 122473118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).