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

C26H25Cl2N9O — CID 122473239

IUPAC2,6-dichloro-N-[2-(1-ethyltriazol-4-yl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCCn1cc(C2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)nn1
InChIInChI=1S/C26H25Cl2N9O/c1-4-35-13-23(31-34-35)26(8-7-21-18(11-26)22-6-5-15(2)12-36(22)33-21)30-25(38)24-19(27)9-17(10-20(24)28)37-14-29-16(3)32-37/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,30,38)
InChIKeyLSSXYNWAFSXLBT-UHFFFAOYSA-N
MW550.45 g/mol
LogP4.26
Rot. Bonds5

About 2,6-dichloro-N-[2-(1-ethyltriazol-4-yl)-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-[2-(1-ethyltriazol-4-yl)-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 122473239) has the molecular formula C26H25Cl2N9O and a molecular weight of 550.45 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(1-ethyltriazol-4-yl)-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-[2-(1-ethyltriazol-4-yl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID122473239
Molecular FormulaC26H25Cl2N9O
Molecular Weight550.45 g/mol
Exact Mass549.16
IUPAC Name2,6-dichloro-N-[2-(1-ethyltriazol-4-yl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCCn1cc(C2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)nn1
InChIInChI=1S/C26H25Cl2N9O/c1-4-35-13-23(31-34-35)26(8-7-21-18(11-26)22-6-5-15(2)12-36(22)33-21)30-25(38)24-19(27)9-17(10-20(24)28)37-14-29-16(3)32-37/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,30,38)
InChIKeyLSSXYNWAFSXLBT-UHFFFAOYSA-N
XLogP4.26
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,6-dichloro-N-[2-(1-ethyltriazol-4-yl)-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-[2-(1-ethyltriazol-4-yl)-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-[2-(1-ethyltriazol-4-yl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122473239) is 2,6-dichloro-N-[2-(1-ethyltriazol-4-yl)-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-[2-(1-ethyltriazol-4-yl)-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-[2-(1-ethyltriazol-4-yl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is CCn1cc(C2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)nn1.
What is the InChIKey of 2,6-dichloro-N-[2-(1-ethyltriazol-4-yl)-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 LSSXYNWAFSXLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N9O/c1-4-35-13-23(31-34-35)26(8-7-21-18(11-26)22-6-5-15(2)12-36(22)33-21)30-25(38)24-19(27)9-17(10-20(24)28)37-14-29-16(3)32-37/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,30,38).
What are the key properties of 2,6-dichloro-N-[2-(1-ethyltriazol-4-yl)-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-[2-(1-ethyltriazol-4-yl)-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 550.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(1-ethyltriazol-4-yl)-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 122473239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).