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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide

C30H21F9N4O2 — CID 89351031

IUPAC2-[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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H21F9N4O2/c31-16-8-14(9-17(32)11-16)10-22(25-19(2-1-7-40-25)15-3-5-18(6-4-15)45-30(37,38)39)41-23(44)13-43-27-24(26(42-43)28(33)34)20-12-21(20)29(27,35)36/h1-9,11,20-22,28H,10,12-13H2,(H,41,44)/t20?,21?,22-/m0/s1
InChIKeyHGLAKEXYTMQGBH-HRTMPFAESA-N
MW640.51 g/mol
LogP7.37
Rot. Bonds9

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-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (PubChem CID 89351031) has the molecular formula C30H21F9N4O2 and a molecular weight of 640.51 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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
PubChem CID89351031
Molecular FormulaC30H21F9N4O2
Molecular Weight640.51 g/mol
Exact Mass640.15
IUPAC Name2-[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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H21F9N4O2/c31-16-8-14(9-17(32)11-16)10-22(25-19(2-1-7-40-25)15-3-5-18(6-4-15)45-30(37,38)39)41-23(44)13-43-27-24(26(42-43)28(33)34)20-12-21(20)29(27,35)36/h1-9,11,20-22,28H,10,12-13H2,(H,41,44)/t20?,21?,22-/m0/s1
InChIKeyHGLAKEXYTMQGBH-HRTMPFAESA-N
XLogP7.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.51
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide with MolForge

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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-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (CID 89351031) 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-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-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(OC(F)(F)F)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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide?
The InChIKey is HGLAKEXYTMQGBH-HRTMPFAESA-N. The full InChI is InChI=1S/C30H21F9N4O2/c31-16-8-14(9-17(32)11-16)10-22(25-19(2-1-7-40-25)15-3-5-18(6-4-15)45-30(37,38)39)41-23(44)13-43-27-24(26(42-43)28(33)34)20-12-21(20)29(27,35)36/h1-9,11,20-22,28H,10,12-13H2,(H,41,44)/t20?,21?,22-/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-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 640.51 g/mol, XLogP of 7.37, 9 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-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 89351031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).