4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile

C26H25F4N7O2 — CID 134264180

About 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile

4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile (PubChem CID 134264180) has the molecular formula C26H25F4N7O2 and a molecular weight of 543.53 g/mol. Its IUPAC name is 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile
• PubChem CID: 134264180
• Molecular Formula: C26H25F4N7O2
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile
• SMILES: COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C4CC4)C3)c(C#N)cnc2c1F
• InChI: InChI=1S/C26H25F4N7O2/c1-39-19-5-4-17-22(21(19)27)32-11-15(10-31)23(17)35-7-6-16(18(12-35)14-2-3-14)24(38)36-8-9-37-20(13-36)33-34-25(37)26(28,29)30/h4-5,11,14,16,18H,2-3,6-9,12-13H2,1H3/t16-,18-/m0/s1
• InChIKey: QCCQWVCPRYTMPB-WMZOPIPTSA-N
• XLogP: 3.76
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile (CID 134264180) is 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile is COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C4CC4)C3)c(C#N)cnc2c1F.

What is the InChIKey of 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile?

The InChIKey is QCCQWVCPRYTMPB-WMZOPIPTSA-N. The full InChI is InChI=1S/C26H25F4N7O2/c1-39-19-5-4-17-22(21(19)27)32-11-15(10-31)23(17)35-7-6-16(18(12-35)14-2-3-14)24(38)36-8-9-37-20(13-36)33-34-25(37)26(28,29)30/h4-5,11,14,16,18H,2-3,6-9,12-13H2,1H3/t16-,18-/m0/s1.

What are the key properties of 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile?

4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile has a molecular weight of 543.53 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,4S)-3-cyclopropyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-8-fluoro-7-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 134264180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).