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

C27H27Cl2N9O — CID 122473097

IUPAC2,6-dichloro-N-[8-methyl-2-(1-propyltriazol-4-yl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCCCn1cc(C2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)nn1
InChIInChI=1S/C27H27Cl2N9O/c1-4-9-36-14-24(32-35-36)27(8-7-22-19(12-27)23-6-5-16(2)13-37(23)34-22)31-26(39)25-20(28)10-18(11-21(25)29)38-15-30-17(3)33-38/h5-6,10-11,13-15H,4,7-9,12H2,1-3H3,(H,31,39)
InChIKeyLSMRREZCWAVACY-UHFFFAOYSA-N
MW564.48 g/mol
LogP4.65
Rot. Bonds6

About 2,6-dichloro-N-[8-methyl-2-(1-propyltriazol-4-yl)-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-[8-methyl-2-(1-propyltriazol-4-yl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122473097) has the molecular formula C27H27Cl2N9O and a molecular weight of 564.48 g/mol. Its IUPAC name is 2,6-dichloro-N-[8-methyl-2-(1-propyltriazol-4-yl)-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-[8-methyl-2-(1-propyltriazol-4-yl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID122473097
Molecular FormulaC27H27Cl2N9O
Molecular Weight564.48 g/mol
Exact Mass563.17
IUPAC Name2,6-dichloro-N-[8-methyl-2-(1-propyltriazol-4-yl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCCCn1cc(C2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)nn1
InChIInChI=1S/C27H27Cl2N9O/c1-4-9-36-14-24(32-35-36)27(8-7-22-19(12-27)23-6-5-16(2)13-37(23)34-22)31-26(39)25-20(28)10-18(11-21(25)29)38-15-30-17(3)33-38/h5-6,10-11,13-15H,4,7-9,12H2,1-3H3,(H,31,39)
InChIKeyLSMRREZCWAVACY-UHFFFAOYSA-N
XLogP4.65
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,6-dichloro-N-[8-methyl-2-(1-propyltriazol-4-yl)-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-[8-methyl-2-(1-propyltriazol-4-yl)-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-[8-methyl-2-(1-propyltriazol-4-yl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122473097) is 2,6-dichloro-N-[8-methyl-2-(1-propyltriazol-4-yl)-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-[8-methyl-2-(1-propyltriazol-4-yl)-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-[8-methyl-2-(1-propyltriazol-4-yl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is CCCn1cc(C2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)nn1.
What is the InChIKey of 2,6-dichloro-N-[8-methyl-2-(1-propyltriazol-4-yl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is LSMRREZCWAVACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N9O/c1-4-9-36-14-24(32-35-36)27(8-7-22-19(12-27)23-6-5-16(2)13-37(23)34-22)31-26(39)25-20(28)10-18(11-21(25)29)38-15-30-17(3)33-38/h5-6,10-11,13-15H,4,7-9,12H2,1-3H3,(H,31,39).
What are the key properties of 2,6-dichloro-N-[8-methyl-2-(1-propyltriazol-4-yl)-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-[8-methyl-2-(1-propyltriazol-4-yl)-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 564.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[8-methyl-2-(1-propyltriazol-4-yl)-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 122473097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).