N-[(1S)-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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

C38H33F7N6O2 — CID 163835758

About N-[(1S)-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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 163835758) has the molecular formula C38H33F7N6O2 and a molecular weight of 738.71 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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: 163835758
• Molecular Formula: C38H33F7N6O2
• Molecular Weight: 738.71 g/mol
• Exact Mass: 738.26
• IUPAC Name: N-[(1S)-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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: CNc1nccc2c(-c3ccc(C#CC(C)(C)O)nc3[C@H](CC3=CC(F)=CC(F)C3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)cccc12
• InChI: InChI=1S/C38H33F7N6O2/c1-36(2,53)11-9-22-7-8-25(23-5-4-6-26-24(23)10-12-47-35(26)46-3)32(48-22)29(15-19-13-20(39)16-21(40)14-19)49-30(52)18-51-34-31(33(50-51)38(43,44)45)27-17-28(27)37(34,41)42/h4-8,10,12-13,16,21,27-29,53H,14-15,17-18H2,1-3H3,(H,46,47)(H,49,52)/t21?,27-,28+,29-/m0/s1
• InChIKey: OHPMQASHWGEUKR-YKVAOYODSA-N
• XLogP: 7.65
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.71
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
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-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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 163835758) is N-[(1S)-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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 CNc1nccc2c(-c3ccc(C#CC(C)(C)O)nc3[C@H](CC3=CC(F)=CC(F)C3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)cccc12.

What is the InChIKey of N-[(1S)-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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 OHPMQASHWGEUKR-YKVAOYODSA-N. The full InChI is InChI=1S/C38H33F7N6O2/c1-36(2,53)11-9-22-7-8-25(23-5-4-6-26-24(23)10-12-47-35(26)46-3)32(48-22)29(15-19-13-20(39)16-21(40)14-19)49-30(52)18-51-34-31(33(50-51)38(43,44)45)27-17-28(27)37(34,41)42/h4-8,10,12-13,16,21,27-29,53H,14-15,17-18H2,1-3H3,(H,46,47)(H,49,52)/t21?,27-,28+,29-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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 738.71 g/mol, XLogP of 7.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methylamino)isoquinolin-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 163835758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).