2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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

C32H28F6N4O2 — CID 123689235

IUPAC2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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)C2(C)CC32)cc1
InChIInChI=1S/C32H28F6N4O2/c1-3-44-21-8-6-18(7-9-21)22-5-4-10-39-27(22)24(13-17-11-19(33)14-20(34)12-17)40-25(43)16-42-29-26(28(41-42)30(35)36)23-15-31(23,2)32(29,37)38/h4-12,14,23-24,30H,3,13,15-16H2,1-2H3,(H,40,43)
InChIKeyALJHRHFCKIZYIQ-UHFFFAOYSA-N
MW614.59 g/mol
LogP7.26
Rot. Bonds10

About 2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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-4-methyl-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 123689235) has the molecular formula C32H28F6N4O2 and a molecular weight of 614.59 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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-4-methyl-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 CID123689235
Molecular FormulaC32H28F6N4O2
Molecular Weight614.59 g/mol
Exact Mass614.21
IUPAC Name2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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)C2(C)CC32)cc1
InChIInChI=1S/C32H28F6N4O2/c1-3-44-21-8-6-18(7-9-21)22-5-4-10-39-27(22)24(13-17-11-19(33)14-20(34)12-17)40-25(43)16-42-29-26(28(41-42)30(35)36)23-15-31(23,2)32(29,37)38/h4-12,14,23-24,30H,3,13,15-16H2,1-2H3,(H,40,43)
InChIKeyALJHRHFCKIZYIQ-UHFFFAOYSA-N
XLogP7.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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-4-methyl-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 123689235) is 2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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-4-methyl-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-4-methyl-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)C2(C)CC32)cc1.
What is the InChIKey of 2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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 ALJHRHFCKIZYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N4O2/c1-3-44-21-8-6-18(7-9-21)22-5-4-10-39-27(22)24(13-17-11-19(33)14-20(34)12-17)40-25(43)16-42-29-26(28(41-42)30(35)36)23-15-31(23,2)32(29,37)38/h4-12,14,23-24,30H,3,13,15-16H2,1-2H3,(H,40,43).
What are the key properties of 2-[9-(difluoromethyl)-5,5-difluoro-4-methyl-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-4-methyl-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 614.59 g/mol, XLogP of 7.26, 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-4-methyl-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 123689235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).