6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C30H25F7N8O2 — CID 134467236

About 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 134467236) has the molecular formula C30H25F7N8O2 and a molecular weight of 662.57 g/mol. Its IUPAC name is 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 134467236
• Molecular Formula: C30H25F7N8O2
• Molecular Weight: 662.57 g/mol
• Exact Mass: 662.20
• IUPAC Name: 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: Cc1c(-c2cc(N)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc2n[nH]c(=O)n12
• InChI: InChI=1S/C30H25F7N8O2/c1-12-17(2-3-22-41-42-28(47)45(12)22)18-8-16(38)10-39-25(18)21(6-13-4-14(31)7-15(32)5-13)40-23(46)11-44-27-24(26(43-44)30(35,36)37)19-9-20(19)29(27,33)34/h2-5,7-8,10,19-21,23,40,46H,6,9,11,38H2,1H3,(H,42,47)/t19-,20+,21-,23?/m0/s1
• InChIKey: JLEZYGFIBRBVBQ-XXJJDXCVSA-N
• XLogP: 4.57
• TPSA: 139.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.57
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The IUPAC name of 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 134467236) is 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

What is the SMILES notation for 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1c(-c2cc(N)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc2n[nH]c(=O)n12.

What is the InChIKey of 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The InChIKey is JLEZYGFIBRBVBQ-XXJJDXCVSA-N. The full InChI is InChI=1S/C30H25F7N8O2/c1-12-17(2-3-22-41-42-28(47)45(12)22)18-8-16(38)10-39-25(18)21(6-13-4-14(31)7-15(32)5-13)40-23(46)11-44-27-24(26(43-44)30(35,36)37)19-9-20(19)29(27,33)34/h2-5,7-8,10,19-21,23,40,46H,6,9,11,38H2,1H3,(H,42,47)/t19-,20+,21-,23?/m0/s1.

What are the key properties of 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?

6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 662.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 134467236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).