5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C37H27F10N5O3 — CID 162575647

About 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 162575647) has the molecular formula C37H27F10N5O3 and a molecular weight of 779.63 g/mol. Its IUPAC name is 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 162575647
• Molecular Formula: C37H27F10N5O3
• Molecular Weight: 779.63 g/mol
• Exact Mass: 779.20
• IUPAC Name: 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)ccc1F
• InChI: InChI=1S/C37H27F10N5O3/c38-19-9-17(10-20(39)13-19)11-27(50-28(53)14-52-32-29(31(51-52)37(45,46)47)23-4-5-25(23)36(32,43)44)30-22(18-1-6-26(40)24(12-18)33(48)54)3-2-21(49-30)7-8-34(55)15-35(41,42)16-34/h1-3,6,9-10,12-13,23,25,27,55H,4-5,11,14-16H2,(H2,48,54)(H,50,53)/t23-,25+,27-/m0/s1
• InChIKey: OMRQBPSDJLZZCC-RELGLDOUSA-N
• XLogP: 6.69
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.63
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 162575647) is 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)ccc1F.

What is the InChIKey of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is OMRQBPSDJLZZCC-RELGLDOUSA-N. The full InChI is InChI=1S/C37H27F10N5O3/c38-19-9-17(10-20(39)13-19)11-27(50-28(53)14-52-32-29(31(51-52)37(45,46)47)23-4-5-25(23)36(32,43)44)30-22(18-1-6-26(40)24(12-18)33(48)54)3-2-21(49-30)7-8-34(55)15-35(41,42)16-34/h1-3,6,9-10,12-13,23,25,27,55H,4-5,11,14-16H2,(H2,48,54)(H,50,53)/t23-,25+,27-/m0/s1.

What are the key properties of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 779.63 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 162575647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).