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

C37H26F9N5O3 — CID 145080663

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

5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 145080663) has the molecular formula C37H26F9N5O3 and a molecular weight of 759.63 g/mol. Its IUPAC name is 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 145080663
• Molecular Formula: C37H26F9N5O3
• Molecular Weight: 759.63 g/mol
• Exact Mass: 759.19
• IUPAC Name: 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: C=C1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC5(O)CC(F)(F)C5)ccc4-c4ccc(F)c(C(N)=O)c4)c3C(F)(F)[C@H]12
• InChI: InChI=1S/C37H26F9N5O3/c1-16-27-28-31(33(41)42)50-51(32(28)37(45,46)29(16)27)13-26(52)49-25(10-17-8-19(38)12-20(39)9-17)30-22(18-2-5-24(40)23(11-18)34(47)53)4-3-21(48-30)6-7-35(54)14-36(43,44)15-35/h2-5,8-9,11-12,25,27,29,33,54H,1,10,13-15H2,(H2,47,53)(H,49,52)/t25-,27+,29+/m0/s1
• InChIKey: OPRYXWOTKFYNPD-BOSLPAGOSA-N
• XLogP: 6.39
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 145080663) is 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is C=C1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC5(O)CC(F)(F)C5)ccc4-c4ccc(F)c(C(N)=O)c4)c3C(F)(F)[C@H]12.

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

The InChIKey is OPRYXWOTKFYNPD-BOSLPAGOSA-N. The full InChI is InChI=1S/C37H26F9N5O3/c1-16-27-28-31(33(41)42)50-51(32(28)37(45,46)29(16)27)13-26(52)49-25(10-17-8-19(38)12-20(39)9-17)30-22(18-2-5-24(40)23(11-18)34(47)53)4-3-21(48-30)6-7-35(54)14-36(43,44)15-35/h2-5,8-9,11-12,25,27,29,33,54H,1,10,13-15H2,(H2,47,53)(H,49,52)/t25-,27+,29+/m0/s1.

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

5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 759.63 g/mol, XLogP of 6.39, 9 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)-1-[[2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 145080663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).