2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide

C54H40Cl4F2N12O2 — CID 145141397

About 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide

2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 145141397) has the molecular formula C54H40Cl4F2N12O2 and a molecular weight of 1068.80 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide
• PubChem CID: 145141397
• Molecular Formula: C54H40Cl4F2N12O2
• Molecular Weight: 1068.80 g/mol
• Exact Mass: 1066.21
• IUPAC Name: 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide
• SMILES: Cc1ccc2c3c(nn2c1)C(c1cccc(C2(NC(=O)c4c(Cl)cc(-n5cnc(C)n5)cc4Cl)CCc4nn5cc(F)ccc5c4C2)c1)CC(NC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)(c1cccc(F)c1)C3
• InChI: InChI=1S/C54H40Cl4F2N12O2/c1-29-9-11-47-40-23-54(33-7-4-8-34(59)16-33,65-52(74)48-41(55)17-36(18-42(48)56)69-27-62-63-28-69)21-38(50(40)68-70(47)24-29)31-5-3-6-32(15-31)53(14-13-45-39(22-53)46-12-10-35(60)25-71(46)67-45)64-51(73)49-43(57)19-37(20-44(49)58)72-26-61-30(2)66-72/h3-12,15-20,24-28,38H,13-14,21-23H2,1-2H3,(H,64,73)(H,65,74)
• InChIKey: VEYFWSBRPOAGRJ-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 154.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.80
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide (CID 145141397) is 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c3c(nn2c1)C(c1cccc(C2(NC(=O)c4c(Cl)cc(-n5cnc(C)n5)cc4Cl)CCc4nn5cc(F)ccc5c4C2)c1)CC(NC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)(c1cccc(F)c1)C3.

What is the InChIKey of 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide?

The InChIKey is VEYFWSBRPOAGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40Cl4F2N12O2/c1-29-9-11-47-40-23-54(33-7-4-8-34(59)16-33,65-52(74)48-41(55)17-36(18-42(48)56)69-27-62-63-28-69)21-38(50(40)68-70(47)24-29)31-5-3-6-32(15-31)53(14-13-45-39(22-53)46-12-10-35(60)25-71(46)67-45)64-51(73)49-43(57)19-37(20-44(49)58)72-26-61-30(2)66-72/h3-12,15-20,24-28,38H,13-14,21-23H2,1-2H3,(H,64,73)(H,65,74).

What are the key properties of 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide?

2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 1068.80 g/mol, XLogP of 10.87, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[4-[3-[2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-8-fluoro-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]phenyl]-2-(3-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 145141397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).