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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide

C32H23F6N5O — CID 123900570

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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2cnccc12
InChIInChI=1S/C32H23F6N5O/c33-18-9-16(10-19(34)12-18)11-25(28-22(5-2-7-40-28)21-4-1-3-17-14-39-8-6-20(17)21)41-26(44)15-43-30-27(29(42-43)31(35)36)23-13-24(23)32(30,37)38/h1-10,12,14,23-25,31H,11,13,15H2,(H,41,44)
InChIKeyRMHOHEVSDLXODT-UHFFFAOYSA-N
MW607.56 g/mol
LogP7.02
Rot. Bonds8

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-isoquinolin-5-yl-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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide (PubChem CID 123900570) has the molecular formula C32H23F6N5O and a molecular weight of 607.56 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-isoquinolin-5-yl-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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide
PubChem CID123900570
Molecular FormulaC32H23F6N5O
Molecular Weight607.56 g/mol
Exact Mass607.18
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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2cnccc12
InChIInChI=1S/C32H23F6N5O/c33-18-9-16(10-19(34)12-18)11-25(28-22(5-2-7-40-28)21-4-1-3-17-14-39-8-6-20(17)21)41-26(44)15-43-30-27(29(42-43)31(35)36)23-13-24(23)32(30,37)38/h1-10,12,14,23-25,31H,11,13,15H2,(H,41,44)
InChIKeyRMHOHEVSDLXODT-UHFFFAOYSA-N
XLogP7.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.56
LogP ≤ 57.02
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-isoquinolin-5-yl-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

Related Compounds

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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide
CID 89369941
(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one
CID 161303341
N-[(1S)-1-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 89350992
3-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 162564238
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-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide
CID 129129757
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-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide
CID 89351219
tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;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-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid
CID 161142880
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-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide
CID 118357945
5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide
CID 89350624
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719784
N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 162623155
N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 90281493

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-isoquinolin-5-yl-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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide (CID 123900570) 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-isoquinolin-5-yl-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-isoquinolin-5-yl-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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2cnccc12.
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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide?
The InChIKey is RMHOHEVSDLXODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F6N5O/c33-18-9-16(10-19(34)12-18)11-25(28-22(5-2-7-40-28)21-4-1-3-17-14-39-8-6-20(17)21)41-26(44)15-43-30-27(29(42-43)31(35)36)23-13-24(23)32(30,37)38/h1-10,12,14,23-25,31H,11,13,15H2,(H,41,44).
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-isoquinolin-5-yl-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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide has a molecular weight of 607.56 g/mol, XLogP of 7.02, 8 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-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 123900570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).