2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide

C42H35F6N7O5S — CID 146178527

IUPAC2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide
SMILESC[C@@]12C[C@@H]1C(F)(F)c1c2c(C(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(-c3ccncc3)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C42H35F6N7O5S/c1-41-21-33(41)42(47,48)37-35(41)36(38(45)46)52-54(37)22-34(56)50-32(18-23-16-26(43)20-27(44)17-23)39-51-31-19-25(24-8-10-49-11-9-24)2-7-30(31)40(57)55(39)28-3-5-29(6-4-28)61(58,59)53-12-14-60-15-13-53/h2-11,16-17,19-20,32-33,38H,12-15,18,21-22H2,1H3,(H,50,56)/t32-,33-,41+/m0/s1
InChIKeyUUCNUGFEEYSDGR-JHWKUKDKSA-N
MW863.84 g/mol
LogP6.36
Rot. Bonds11

About 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide

2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide (PubChem CID 146178527) has the molecular formula C42H35F6N7O5S and a molecular weight of 863.84 g/mol. Its IUPAC name is 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide
PubChem CID146178527
Molecular FormulaC42H35F6N7O5S
Molecular Weight863.84 g/mol
Exact Mass863.23
IUPAC Name2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide
SMILESC[C@@]12C[C@@H]1C(F)(F)c1c2c(C(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(-c3ccncc3)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C42H35F6N7O5S/c1-41-21-33(41)42(47,48)37-35(41)36(38(45)46)52-54(37)22-34(56)50-32(18-23-16-26(43)20-27(44)17-23)39-51-31-19-25(24-8-10-49-11-9-24)2-7-30(31)40(57)55(39)28-3-5-29(6-4-28)61(58,59)53-12-14-60-15-13-53/h2-11,16-17,19-20,32-33,38H,12-15,18,21-22H2,1H3,(H,50,56)/t32-,33-,41+/m0/s1
InChIKeyUUCNUGFEEYSDGR-JHWKUKDKSA-N
XLogP6.36
TPSA141.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.84
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide?
The IUPAC name of 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide (CID 146178527) is 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide?
The canonical SMILES for 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide is C[C@@]12C[C@@H]1C(F)(F)c1c2c(C(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(-c3ccncc3)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide?
The InChIKey is UUCNUGFEEYSDGR-JHWKUKDKSA-N. The full InChI is InChI=1S/C42H35F6N7O5S/c1-41-21-33(41)42(47,48)37-35(41)36(38(45)46)52-54(37)22-34(56)50-32(18-23-16-26(43)20-27(44)17-23)39-51-31-19-25(24-8-10-49-11-9-24)2-7-30(31)40(57)55(39)28-3-5-29(6-4-28)61(58,59)53-12-14-60-15-13-53/h2-11,16-17,19-20,32-33,38H,12-15,18,21-22H2,1H3,(H,50,56)/t32-,33-,41+/m0/s1.
What are the key properties of 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide?
2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide has a molecular weight of 863.84 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 146178527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).