[5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol

C55H45Cl2F2N15O — CID 177367848

About [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol

[5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol (PubChem CID 177367848) has the molecular formula C55H45Cl2F2N15O and a molecular weight of 1040.97 g/mol. Its IUPAC name is [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol
• PubChem CID: 177367848
• Molecular Formula: C55H45Cl2F2N15O
• Molecular Weight: 1040.97 g/mol
• Exact Mass: 1039.33
• IUPAC Name: [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2c2nnc(-c3cc(F)ccc3-c3cc(C4CC4)nc(-n4cc(-c5nc(CNC6CC6)ccc5Cl)cn4)c3)n2C)nc(-n2cc(-c3nc(CO)ccc3Cl)cn2)c1
• InChI: InChI=1S/C55H45Cl2F2N15O/c1-71-28-61-68-53(71)42-19-34(58)5-11-39(42)31-16-48(67-50(18-31)74-26-33(23-63-74)52-46(57)14-10-38(27-75)65-52)41-21-44(41)55-70-69-54(72(55)2)43-20-35(59)6-12-40(43)30-15-47(29-3-4-29)66-49(17-30)73-25-32(22-62-73)51-45(56)13-9-37(64-51)24-60-36-7-8-36/h5-6,9-20,22-23,25-26,28-29,36,41,44,60,75H,3-4,7-8,21,24,27H2,1-2H3
• InChIKey: RUBCDBJMRANNKT-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 180.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.97
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol?

The IUPAC name of [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol (CID 177367848) is [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol.

What is the SMILES notation for [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol?

The canonical SMILES for [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2c2nnc(-c3cc(F)ccc3-c3cc(C4CC4)nc(-n4cc(-c5nc(CNC6CC6)ccc5Cl)cn4)c3)n2C)nc(-n2cc(-c3nc(CO)ccc3Cl)cn2)c1.

What is the InChIKey of [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol?

The InChIKey is RUBCDBJMRANNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45Cl2F2N15O/c1-71-28-61-68-53(71)42-19-34(58)5-11-39(42)31-16-48(67-50(18-31)74-26-33(23-63-74)52-46(57)14-10-38(27-75)65-52)41-21-44(41)55-70-69-54(72(55)2)43-20-35(59)6-12-40(43)30-15-47(29-3-4-29)66-49(17-30)73-25-32(22-62-73)51-45(56)13-9-37(64-51)24-60-36-7-8-36/h5-6,9-20,22-23,25-26,28-29,36,41,44,60,75H,3-4,7-8,21,24,27H2,1-2H3.

What are the key properties of [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol?

[5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol has a molecular weight of 1040.97 g/mol, XLogP of 10.37, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 177367848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).