(3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine

C64H58F8N16O — CID 177368168

About (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine

(3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine (PubChem CID 177368168) has the molecular formula C64H58F8N16O and a molecular weight of 1219.26 g/mol. Its IUPAC name is (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine.

Molecular Properties

• Compound Name: (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine
• PubChem CID: 177368168
• Molecular Formula: C64H58F8N16O
• Molecular Weight: 1219.26 g/mol
• Exact Mass: 1218.49
• IUPAC Name: (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine
• SMILES: C[C@@H](NCc1ccc(C(F)(F)F)c(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4CCn4cnnc4-c4cc(F)ccc4-c4cc(C5CC5)nc(-n5cc(-c6nc(CN[C@H]7CCOC7)ccc6C(F)(F)F)cn5)c4)cc(C4CC4)n3)c2)n1)C1CCC1
• InChI: InChI=1S/C64H58F8N16O/c1-36(37-3-2-4-37)73-29-46-11-15-53(63(67,68)69)59(79-46)42-27-77-87(31-42)57-23-40(21-55(81-57)38-5-6-38)49-13-9-44(65)25-51(49)61-83-75-34-85(61)18-19-86-35-76-84-62(86)52-26-45(66)10-14-50(52)41-22-56(39-7-8-39)82-58(24-41)88-32-43(28-78-88)60-54(64(70,71)72)16-12-47(80-60)30-74-48-17-20-89-33-48/h9-16,21-28,31-32,34-39,48,73-74H,2-8,17-20,29-30,33H2,1H3/t36-,48+/m1/s1
• InChIKey: SLTUFWBXZAJYBR-QZYFGZMGSA-N
• XLogP: 12.75
• TPSA: 181.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.26
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine?

The IUPAC name of (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine (CID 177368168) is (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine.

What is the SMILES notation for (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine?

The canonical SMILES for (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine is C[C@@H](NCc1ccc(C(F)(F)F)c(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4CCn4cnnc4-c4cc(F)ccc4-c4cc(C5CC5)nc(-n5cc(-c6nc(CN[C@H]7CCOC7)ccc6C(F)(F)F)cn5)c4)cc(C4CC4)n3)c2)n1)C1CCC1.

What is the InChIKey of (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine?

The InChIKey is SLTUFWBXZAJYBR-QZYFGZMGSA-N. The full InChI is InChI=1S/C64H58F8N16O/c1-36(37-3-2-4-37)73-29-46-11-15-53(63(67,68)69)59(79-46)42-27-77-87(31-42)57-23-40(21-55(81-57)38-5-6-38)49-13-9-44(65)25-51(49)61-83-75-34-85(61)18-19-86-35-76-84-62(86)52-26-45(66)10-14-50(52)41-22-56(39-7-8-39)82-58(24-41)88-32-43(28-78-88)60-54(64(70,71)72)16-12-47(80-60)30-74-48-17-20-89-33-48/h9-16,21-28,31-32,34-39,48,73-74H,2-8,17-20,29-30,33H2,1H3/t36-,48+/m1/s1.

What are the key properties of (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine?

(3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine has a molecular weight of 1219.26 g/mol, XLogP of 12.75, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine is sourced from PubChem (CID 177368168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).