2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide

C34H31F6N5O2S — CID 129129757

About 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 129129757) has the molecular formula C34H31F6N5O2S and a molecular weight of 687.71 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 129129757
• Molecular Formula: C34H31F6N5O2S
• Molecular Weight: 687.71 g/mol
• Exact Mass: 687.21
• IUPAC Name: 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide
• SMILES: O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(S(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C34H31F6N5O2S/c35-21-13-19(14-22(36)16-21)15-27(42-28(46)18-45-32-29(31(43-45)33(37)38)25-17-26(25)34(32,39)40)30-24(5-4-10-41-30)20-6-8-23(9-7-20)48(47)44-11-2-1-3-12-44/h4-10,13-14,16,25-27,33H,1-3,11-12,15,17-18H2,(H,42,46)/t25?,26?,27-,48?/m0/s1
• InChIKey: JBIYGTDBJIGDOR-ROUVYQDMSA-N
• XLogP: 6.98
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.71
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide (CID 129129757) is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(S(=O)N2CCCCC2)cc1.

What is the InChIKey of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is JBIYGTDBJIGDOR-ROUVYQDMSA-N. The full InChI is InChI=1S/C34H31F6N5O2S/c35-21-13-19(14-22(36)16-21)15-27(42-28(46)18-45-32-29(31(43-45)33(37)38)25-17-26(25)34(32,39)40)30-24(5-4-10-41-30)20-6-8-23(9-7-20)48(47)44-11-2-1-3-12-44/h4-10,13-14,16,25-27,33H,1-3,11-12,15,17-18H2,(H,42,46)/t25?,26?,27-,48?/m0/s1.

What are the key properties of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide?

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 687.71 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 129129757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).