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

C28H23Cl3N6O — CID 122193883

IUPAC2,6-dichloro-N-[(2R)-2-(3-chlorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(Cl)c1)C3
InChIInChI=1S/C28H23Cl3N6O/c1-16-6-7-25-21-13-28(18-4-3-5-19(29)10-18,9-8-24(21)35-36(25)14-16)33-27(38)26-22(30)11-20(12-23(26)31)37-15-32-17(2)34-37/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,33,38)/t28-/m1/s1
InChIKeyFRVGYXZANHABGS-MUUNZHRXSA-N
MW565.89 g/mol
LogP6.31
Rot. Bonds4

About 2,6-dichloro-N-[(2R)-2-(3-chlorophenyl)-8-methyl-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)-2-(3-chlorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122193883) has the molecular formula C28H23Cl3N6O and a molecular weight of 565.89 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(3-chlorophenyl)-8-methyl-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)-2-(3-chlorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID122193883
Molecular FormulaC28H23Cl3N6O
Molecular Weight565.89 g/mol
Exact Mass564.10
IUPAC Name2,6-dichloro-N-[(2R)-2-(3-chlorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(Cl)c1)C3
InChIInChI=1S/C28H23Cl3N6O/c1-16-6-7-25-21-13-28(18-4-3-5-19(29)10-18,9-8-24(21)35-36(25)14-16)33-27(38)26-22(30)11-20(12-23(26)31)37-15-32-17(2)34-37/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,33,38)/t28-/m1/s1
InChIKeyFRVGYXZANHABGS-MUUNZHRXSA-N
XLogP6.31
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.89
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,6-dichloro-N-[(2R)-2-(3-chlorophenyl)-8-methyl-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)-2-(3-chlorophenyl)-8-methyl-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)-2-(3-chlorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122193883) is 2,6-dichloro-N-[(2R)-2-(3-chlorophenyl)-8-methyl-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)-2-(3-chlorophenyl)-8-methyl-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)-2-(3-chlorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(Cl)c1)C3.
What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(3-chlorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is FRVGYXZANHABGS-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23Cl3N6O/c1-16-6-7-25-21-13-28(18-4-3-5-19(29)10-18,9-8-24(21)35-36(25)14-16)33-27(38)26-22(30)11-20(12-23(26)31)37-15-32-17(2)34-37/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,33,38)/t28-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-2-(3-chlorophenyl)-8-methyl-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)-2-(3-chlorophenyl)-8-methyl-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 565.89 g/mol, XLogP of 6.31, 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)-2-(3-chlorophenyl)-8-methyl-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 122193883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).