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-quinolin-7-yl-2-pyridinyl)ethyl]acetamide

C32H23F6N5O — CID 89369885

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-quinolin-7-yl-2-pyridinyl)ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2cccnc2c1
InChIInChI=1S/C32H23F6N5O/c33-19-9-16(10-20(34)13-19)11-25(28-21(4-2-8-40-28)18-6-5-17-3-1-7-39-24(17)12-18)41-26(44)15-43-30-27(29(42-43)31(35)36)22-14-23(22)32(30,37)38/h1-10,12-13,22-23,25,31H,11,14-15H2,(H,41,44)/t22?,23?,25-/m0/s1
InChIKeyJGBXMKWXZYFSOZ-RVMZIBIISA-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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-yl-2-pyridinyl)ethyl]acetamide (PubChem CID 89369885) 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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-yl-2-pyridinyl)ethyl]acetamide
PubChem CID89369885
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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-yl-2-pyridinyl)ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2cccnc2c1
InChIInChI=1S/C32H23F6N5O/c33-19-9-16(10-20(34)13-19)11-25(28-21(4-2-8-40-28)18-6-5-17-3-1-7-39-24(17)12-18)41-26(44)15-43-30-27(29(42-43)31(35)36)22-14-23(22)32(30,37)38/h1-10,12-13,22-23,25,31H,11,14-15H2,(H,41,44)/t22?,23?,25-/m0/s1
InChIKeyJGBXMKWXZYFSOZ-RVMZIBIISA-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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-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(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-yl-2-pyridinyl)ethyl]acetamide (CID 89369885) 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-quinolin-7-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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-yl-2-pyridinyl)ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2cccnc2c1.
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-quinolin-7-yl-2-pyridinyl)ethyl]acetamide?
The InChIKey is JGBXMKWXZYFSOZ-RVMZIBIISA-N. The full InChI is InChI=1S/C32H23F6N5O/c33-19-9-16(10-20(34)13-19)11-25(28-21(4-2-8-40-28)18-6-5-17-3-1-7-39-24(17)12-18)41-26(44)15-43-30-27(29(42-43)31(35)36)22-14-23(22)32(30,37)38/h1-10,12-13,22-23,25,31H,11,14-15H2,(H,41,44)/t22?,23?,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(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-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-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-7-yl-2-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 89369885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).