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

C38H29F8N5O3 — CID 145080902

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

5-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 145080902) has the molecular formula C38H29F8N5O3 and a molecular weight of 755.67 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 145080902
• Molecular Formula: C38H29F8N5O3
• Molecular Weight: 755.67 g/mol
• Exact Mass: 755.21
• IUPAC Name: 5-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: C=C1[C@@H]2c3c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC5(O)CCCC5)ccc4-c4ccc(F)c(C(N)=O)c4)c3C(F)(F)[C@H]12
• InChI: InChI=1S/C38H29F8N5O3/c1-18-29-30-33(38(44,45)46)50-51(34(30)37(42,43)31(18)29)17-28(52)49-27(14-19-12-21(39)16-22(40)13-19)32-24(20-4-7-26(41)25(15-20)35(47)53)6-5-23(48-32)8-11-36(54)9-2-3-10-36/h4-7,12-13,15-16,27,29,31,54H,1-3,9-10,14,17H2,(H2,47,53)(H,49,52)/t27-,29+,31+/m0/s1
• InChIKey: FJYRTLXCGGSJPH-GKFGNYHGSA-N
• XLogP: 6.61
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.67
LogP ≤ 5	6.61
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-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide (CID 145080902) is 5-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide is C=C1[C@@H]2c3c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC5(O)CCCC5)ccc4-c4ccc(F)c(C(N)=O)c4)c3C(F)(F)[C@H]12.

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

The InChIKey is FJYRTLXCGGSJPH-GKFGNYHGSA-N. The full InChI is InChI=1S/C38H29F8N5O3/c1-18-29-30-33(38(44,45)46)50-51(34(30)37(42,43)31(18)29)17-28(52)49-27(14-19-12-21(39)16-22(40)13-19)32-24(20-4-7-26(41)25(15-20)35(47)53)6-5-23(48-32)8-11-36(54)9-2-3-10-36/h4-7,12-13,15-16,27,29,31,54H,1-3,9-10,14,17H2,(H2,47,53)(H,49,52)/t27-,29+,31+/m0/s1.

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

5-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 755.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 145080902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).