N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C39H27F7N6O3 — CID 118955225

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 118955225) has the molecular formula C39H27F7N6O3 and a molecular weight of 760.67 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 118955225
• Molecular Formula: C39H27F7N6O3
• Molecular Weight: 760.67 g/mol
• Exact Mass: 760.20
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: COc1ccc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)cn1
• InChI: InChI=1S/C39H27F7N6O3/c1-55-32-9-3-19(16-47-32)2-6-25-7-8-26(21-4-5-22-17-48-37(54)27(22)13-21)34(49-25)30(12-20-10-23(40)14-24(41)11-20)50-31(53)18-52-36-33(35(51-52)39(44,45)46)28-15-29(28)38(36,42)43/h3-5,7-11,13-14,16,28-30H,12,15,17-18H2,1H3,(H,48,54)(H,50,53)/t28-,29+,30-/m0/s1
• InChIKey: MEZCUZMVBIAUPB-JBOQNHBVSA-N
• XLogP: 6.60
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 118955225) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is COc1ccc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)cn1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is MEZCUZMVBIAUPB-JBOQNHBVSA-N. The full InChI is InChI=1S/C39H27F7N6O3/c1-55-32-9-3-19(16-47-32)2-6-25-7-8-26(21-4-5-22-17-48-37(54)27(22)13-21)34(49-25)30(12-20-10-23(40)14-24(41)11-20)50-31(53)18-52-36-33(35(51-52)39(44,45)46)28-15-29(28)38(36,42)43/h3-5,7-11,13-14,16,28-30H,12,15,17-18H2,1H3,(H,48,54)(H,50,53)/t28-,29+,30-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 760.67 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 118955225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).