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

C31H26F6N4O3 — CID 89369970

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-(2-hydroxyethoxy)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(OCCO)cc1
InChIInChI=1S/C31H26F6N4O3/c32-18-10-16(11-19(33)13-18)12-24(27-21(2-1-7-38-27)17-3-5-20(6-4-17)44-9-8-42)39-25(43)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37/h1-7,10-11,13,22-24,30,42H,8-9,12,14-15H2,(H,39,43)/t22?,23?,24-/m0/s1
InChIKeyFUHAFCOELJDJNL-VHYCJAOWSA-N
MW616.56 g/mol
LogP5.84
Rot. Bonds11

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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (PubChem CID 89369970) has the molecular formula C31H26F6N4O3 and a molecular weight of 616.56 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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
PubChem CID89369970
Molecular FormulaC31H26F6N4O3
Molecular Weight616.56 g/mol
Exact Mass616.19
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-(2-hydroxyethoxy)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(OCCO)cc1
InChIInChI=1S/C31H26F6N4O3/c32-18-10-16(11-19(33)13-18)12-24(27-21(2-1-7-38-27)17-3-5-20(6-4-17)44-9-8-42)39-25(43)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37/h1-7,10-11,13,22-24,30,42H,8-9,12,14-15H2,(H,39,43)/t22?,23?,24-/m0/s1
InChIKeyFUHAFCOELJDJNL-VHYCJAOWSA-N
XLogP5.84
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (CID 89369970) 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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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(OCCO)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-(2-hydroxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide?
The InChIKey is FUHAFCOELJDJNL-VHYCJAOWSA-N. The full InChI is InChI=1S/C31H26F6N4O3/c32-18-10-16(11-19(33)13-18)12-24(27-21(2-1-7-38-27)17-3-5-20(6-4-17)44-9-8-42)39-25(43)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37/h1-7,10-11,13,22-24,30,42H,8-9,12,14-15H2,(H,39,43)/t22?,23?,24-/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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 616.56 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-hydroxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 89369970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).