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

C31H26F6N4O2 — CID 129129781

IUPAC2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide
SMILESCCOc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C31H26F6N4O2/c1-2-43-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(42)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37/h3-11,13,22-24,30H,2,12,14-15H2,1H3,(H,39,42)
InChIKeyQXHGDQQEFRSHRV-UHFFFAOYSA-N
MW600.56 g/mol
LogP6.87
Rot. Bonds10

About 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 129129781) has the molecular formula C31H26F6N4O2 and a molecular weight of 600.56 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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide
PubChem CID129129781
Molecular FormulaC31H26F6N4O2
Molecular Weight600.56 g/mol
Exact Mass600.20
IUPAC Name2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide
SMILESCCOc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C31H26F6N4O2/c1-2-43-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(42)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37/h3-11,13,22-24,30H,2,12,14-15H2,1H3,(H,39,42)
InChIKeyQXHGDQQEFRSHRV-UHFFFAOYSA-N
XLogP6.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.56
LogP ≤ 56.87
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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide (CID 129129781) is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide is CCOc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is QXHGDQQEFRSHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N4O2/c1-2-43-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(42)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37/h3-11,13,22-24,30H,2,12,14-15H2,1H3,(H,39,42).
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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 600.56 g/mol, XLogP of 6.87, 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-[2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 129129781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).