4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine

C60H59F6N19O2 — CID 162607938

About 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine

4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine (PubChem CID 162607938) has the molecular formula C60H59F6N19O2 and a molecular weight of 1192.25 g/mol. Its IUPAC name is 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine.

Molecular Properties

• Compound Name: 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine
• PubChem CID: 162607938
• Molecular Formula: C60H59F6N19O2
• Molecular Weight: 1192.25 g/mol
• Exact Mass: 1191.50
• IUPAC Name: 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine
• SMILES: CCCCOc1ccnc(N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4nc(C[C@@H]5CCN(c6ncnc7ccccc67)C[C@H]5c5cc(C(F)F)nc6nc(C[C@@H]7CCN(c8nccc9occc89)C[C@H]7c7cc(C(F)F)nc8ncnn78)nn56)nn34)C2)c1
• InChI: InChI=1S/C60H59F6N19O2/c1-3-4-20-86-36-9-15-67-52(24-36)80-17-11-33(2)39(28-80)46-25-44(54(63)64)74-59-76-50(78-84(46)59)23-35-12-18-81(56-37-7-5-6-8-42(37)69-31-70-56)30-41(35)48-27-45(55(65)66)75-60-77-51(79-85(48)60)22-34-13-19-82(57-38-14-21-87-49(38)10-16-68-57)29-40(34)47-26-43(53(61)62)73-58-71-32-72-83(47)58/h5-10,14-16,21,24-27,31-35,39-41,53-55H,3-4,11-13,17-20,22-23,28-30H2,1-2H3/t33-,34+,35+,39-,40-,41-/m1/s1
• InChIKey: RLYHVLQNVDVLHZ-NVUPIUFVSA-N
• XLogP: 10.81
• TPSA: 212.89 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.25
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine?

The IUPAC name of 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine (CID 162607938) is 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine.

What is the SMILES notation for 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine?

The canonical SMILES for 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine is CCCCOc1ccnc(N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4nc(C[C@@H]5CCN(c6ncnc7ccccc67)C[C@H]5c5cc(C(F)F)nc6nc(C[C@@H]7CCN(c8nccc9occc89)C[C@H]7c7cc(C(F)F)nc8ncnn78)nn56)nn34)C2)c1.

What is the InChIKey of 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine?

The InChIKey is RLYHVLQNVDVLHZ-NVUPIUFVSA-N. The full InChI is InChI=1S/C60H59F6N19O2/c1-3-4-20-86-36-9-15-67-52(24-36)80-17-11-33(2)39(28-80)46-25-44(54(63)64)74-59-76-50(78-84(46)59)23-35-12-18-81(56-37-7-5-6-8-42(37)69-31-70-56)30-41(35)48-27-45(55(65)66)75-60-77-51(79-85(48)60)22-34-13-19-82(57-38-14-21-87-49(38)10-16-68-57)29-40(34)47-26-43(53(61)62)73-58-71-32-72-83(47)58/h5-10,14-16,21,24-27,31-35,39-41,53-55H,3-4,11-13,17-20,22-23,28-30H2,1-2H3/t33-,34+,35+,39-,40-,41-/m1/s1.

What are the key properties of 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine?

4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine has a molecular weight of 1192.25 g/mol, XLogP of 10.81, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,4S)-4-[[7-[(3S,4S)-4-[[7-[(3S,4R)-1-(4-butoxy-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-1-quinazolin-4-ylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]furo[3,2-c]pyridine is sourced from PubChem (CID 162607938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).