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

C32H23F6N5O — CID 89350656

IUPAC2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide
SMILESO=C(Cn1nc2c(c1C(F)F)C1CC1C2(F)F)N[C@@H](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)15-43-29(31(35)36)27-23-13-24(23)32(37,38)30(27)42-43/h1-10,12,14,23-25,31H,11,13,15H2,(H,41,44)/t23?,24?,25-/m0/s1
InChIKeyDTJIBGVKGPQYAD-STEQJIOHSA-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(9),6-dien-8-yl]-N-[(1S)-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide (PubChem CID 89350656) 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(9),6-dien-8-yl]-N-[(1S)-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide
PubChem CID89350656
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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide
SMILESO=C(Cn1nc2c(c1C(F)F)C1CC1C2(F)F)N[C@@H](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)15-43-29(31(35)36)27-23-13-24(23)32(37,38)30(27)42-43/h1-10,12,14,23-25,31H,11,13,15H2,(H,41,44)/t23?,24?,25-/m0/s1
InChIKeyDTJIBGVKGPQYAD-STEQJIOHSA-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-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(9),6-dien-8-yl]-N-[(1S)-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide (CID 89350656) is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-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(9),6-dien-8-yl]-N-[(1S)-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide is O=C(Cn1nc2c(c1C(F)F)C1CC1C2(F)F)N[C@@H](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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide?
The InChIKey is DTJIBGVKGPQYAD-STEQJIOHSA-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)15-43-29(31(35)36)27-23-13-24(23)32(37,38)30(27)42-43/h1-10,12,14,23-25,31H,11,13,15H2,(H,41,44)/t23?,24?,25-/m0/s1.
What are the key properties of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-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(9),6-dien-8-yl]-N-[(1S)-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 89350656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).