2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C29H26Cl2N6O — CID 122193888

IUPAC2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1cccc([C@@]2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
InChIInChI=1S/C29H26Cl2N6O/c1-17-5-4-6-20(11-17)29(10-9-25-22(14-29)26-8-7-18(2)15-36(26)35-25)33-28(38)27-23(30)12-21(13-24(27)31)37-16-32-19(3)34-37/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,33,38)/t29-/m1/s1
InChIKeyGDKLRIIQMHFBBA-GDLZYMKVSA-N
MW545.47 g/mol
LogP5.96
Rot. Bonds4

About 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122193888) has the molecular formula C29H26Cl2N6O and a molecular weight of 545.47 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID122193888
Molecular FormulaC29H26Cl2N6O
Molecular Weight545.47 g/mol
Exact Mass544.15
IUPAC Name2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1cccc([C@@]2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
InChIInChI=1S/C29H26Cl2N6O/c1-17-5-4-6-20(11-17)29(10-9-25-22(14-29)26-8-7-18(2)15-36(26)35-25)33-28(38)27-23(30)12-21(13-24(27)31)37-16-32-19(3)34-37/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,33,38)/t29-/m1/s1
InChIKeyGDKLRIIQMHFBBA-GDLZYMKVSA-N
XLogP5.96
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122193888) is 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1cccc([C@@]2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1.
What is the InChIKey of 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is GDKLRIIQMHFBBA-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H26Cl2N6O/c1-17-5-4-6-20(11-17)29(10-9-25-22(14-29)26-8-7-18(2)15-36(26)35-25)33-28(38)27-23(30)12-21(13-24(27)31)37-16-32-19(3)34-37/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,33,38)/t29-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 545.47 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 122193888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).