5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C37H27F9N4O3 — CID 148522558

About 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 148522558) has the molecular formula C37H27F9N4O3 and a molecular weight of 746.63 g/mol. Its IUPAC name is 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 148522558
• Molecular Formula: C37H27F9N4O3
• Molecular Weight: 746.63 g/mol
• Exact Mass: 746.19
• IUPAC Name: 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C37H27F9N4O3/c38-20-8-17(9-21(39)12-20)7-19(10-23(51)14-50-32-29(31(49-50)33(41)42)25-13-27(25)37(32,45)46)30-24(18-1-4-28(40)26(11-18)34(47)52)3-2-22(48-30)5-6-35(53)15-36(43,44)16-35/h1-4,8-9,11-12,19,25,27,33,53H,7,10,13-16H2,(H2,47,52)/t19-,25+,27-/m1/s1
• InChIKey: MORSBVOKDVSSAE-WMTVXVAQSA-N
• XLogP: 7.11
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.63
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
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-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 148522558) is 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is MORSBVOKDVSSAE-WMTVXVAQSA-N. The full InChI is InChI=1S/C37H27F9N4O3/c38-20-8-17(9-21(39)12-20)7-19(10-23(51)14-50-32-29(31(49-50)33(41)42)25-13-27(25)37(32,45)46)30-24(18-1-4-28(40)26(11-18)34(47)52)3-2-22(48-30)5-6-35(53)15-36(43,44)16-35/h1-4,8-9,11-12,19,25,27,33,53H,7,10,13-16H2,(H2,47,52)/t19-,25+,27-/m1/s1.

What are the key properties of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 746.63 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 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-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 148522558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).