N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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

C38H32F7N5O3 — CID 90385582

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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 90385582) has the molecular formula C38H32F7N5O3 and a molecular weight of 739.69 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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: 90385582
• Molecular Formula: C38H32F7N5O3
• Molecular Weight: 739.69 g/mol
• Exact Mass: 739.24
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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: CC(C)(O)C#CC1=CCC(c2ccc3c(c2)C(=O)NC32CC2)C([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)=N1
• InChI: InChI=1S/C38H32F7N5O3/c1-35(2,53)8-7-22-4-5-23(19-3-6-26-25(14-19)34(52)48-36(26)9-10-36)31(46-22)28(13-18-11-20(39)15-21(40)12-18)47-29(51)17-50-33-30(32(49-50)38(43,44)45)24-16-27(24)37(33,41)42/h3-4,6,11-12,14-15,23-24,27-28,53H,5,9-10,13,16-17H2,1-2H3,(H,47,51)(H,48,52)/t23?,24-,27+,28-/m0/s1
• InChIKey: XPAAQKYKWXHUTM-CMJZHKHSSA-N
• XLogP: 6.14
• TPSA: 108.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.69
LogP ≤ 5	6.14
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 N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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 90385582) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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 CC(C)(O)C#CC1=CCC(c2ccc3c(c2)C(=O)NC32CC2)C([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)=N1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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 XPAAQKYKWXHUTM-CMJZHKHSSA-N. The full InChI is InChI=1S/C38H32F7N5O3/c1-35(2,53)8-7-22-4-5-23(19-3-6-26-25(14-19)34(52)48-36(26)9-10-36)31(46-22)28(13-18-11-20(39)15-21(40)12-18)47-29(51)17-50-33-30(32(49-50)38(43,44)45)24-16-27(24)37(33,41)42/h3-4,6,11-12,14-15,23-24,27-28,53H,5,9-10,13,16-17H2,1-2H3,(H,47,51)(H,48,52)/t23?,24-,27+,28-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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 739.69 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]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 90385582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).