2-[9-(difluoromethyl)-5-fluoro-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

C30H22F8N4O2 — CID 118357899

IUPAC2-[9-(difluoromethyl)-5-fluoro-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)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H22F8N4O2/c31-16-8-14(9-17(32)11-16)10-22(26-19(2-1-7-39-26)15-3-5-18(6-4-15)44-30(36,37)38)40-23(43)13-42-28-24(27(41-42)29(34)35)20-12-21(20)25(28)33/h1-9,11,20-22,25,29H,10,12-13H2,(H,40,43)/t20?,21?,22-,25?/m0/s1
InChIKeyHYIOBAPELPMOFB-IORSFJAHSA-N
MW622.52 g/mol
LogP7.29
Rot. Bonds9

About 2-[9-(difluoromethyl)-5-fluoro-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-fluoro-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 118357899) has the molecular formula C30H22F8N4O2 and a molecular weight of 622.52 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5-fluoro-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-fluoro-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 CID118357899
Molecular FormulaC30H22F8N4O2
Molecular Weight622.52 g/mol
Exact Mass622.16
IUPAC Name2-[9-(difluoromethyl)-5-fluoro-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)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H22F8N4O2/c31-16-8-14(9-17(32)11-16)10-22(26-19(2-1-7-39-26)15-3-5-18(6-4-15)44-30(36,37)38)40-23(43)13-42-28-24(27(41-42)29(34)35)20-12-21(20)25(28)33/h1-9,11,20-22,25,29H,10,12-13H2,(H,40,43)/t20?,21?,22-,25?/m0/s1
InChIKeyHYIOBAPELPMOFB-IORSFJAHSA-N
XLogP7.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.52
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9-(difluoromethyl)-5-fluoro-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-fluoro-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-fluoro-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 118357899) is 2-[9-(difluoromethyl)-5-fluoro-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-fluoro-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-fluoro-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)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-fluoro-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 HYIOBAPELPMOFB-IORSFJAHSA-N. The full InChI is InChI=1S/C30H22F8N4O2/c31-16-8-14(9-17(32)11-16)10-22(26-19(2-1-7-39-26)15-3-5-18(6-4-15)44-30(36,37)38)40-23(43)13-42-28-24(27(41-42)29(34)35)20-12-21(20)25(28)33/h1-9,11,20-22,25,29H,10,12-13H2,(H,40,43)/t20?,21?,22-,25?/m0/s1.
What are the key properties of 2-[9-(difluoromethyl)-5-fluoro-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-fluoro-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 622.52 g/mol, XLogP of 7.29, 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-fluoro-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 118357899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).