benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate

C41H46FN7O6S — CID 178056883

IUPACbenzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc(N=S5(=O)CCN(C(=O)OCc6ccccc6)CC5)cc4)c2=O)[C@H](C)N(C(=O)OC(C)(C)C)CC3)cc(C)c1F
InChIInChI=1S/C41H46FN7O6S/c1-27-24-33(25-28(2)36(27)42)49-37(35-29(3)46(17-16-34(35)43-49)40(52)55-41(4,5)6)48-19-18-47(38(48)50)32-14-12-31(13-15-32)44-56(53)22-20-45(21-23-56)39(51)54-26-30-10-8-7-9-11-30/h7-15,18-19,24-25,29H,16-17,20-23,26H2,1-6H3/t29-/m0/s1
InChIKeyIVFVAKAJKHNPON-LJAQVGFWSA-N
MW783.93 g/mol
LogP7.18
Rot. Bonds6

About benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate

benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate (PubChem CID 178056883) has the molecular formula C41H46FN7O6S and a molecular weight of 783.93 g/mol. Its IUPAC name is benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate
PubChem CID178056883
Molecular FormulaC41H46FN7O6S
Molecular Weight783.93 g/mol
Exact Mass783.32
IUPAC Namebenzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc(N=S5(=O)CCN(C(=O)OCc6ccccc6)CC5)cc4)c2=O)[C@H](C)N(C(=O)OC(C)(C)C)CC3)cc(C)c1F
InChIInChI=1S/C41H46FN7O6S/c1-27-24-33(25-28(2)36(27)42)49-37(35-29(3)46(17-16-34(35)43-49)40(52)55-41(4,5)6)48-19-18-47(38(48)50)32-14-12-31(13-15-32)44-56(53)22-20-45(21-23-56)39(51)54-26-30-10-8-7-9-11-30/h7-15,18-19,24-25,29H,16-17,20-23,26H2,1-6H3/t29-/m0/s1
InChIKeyIVFVAKAJKHNPON-LJAQVGFWSA-N
XLogP7.18
TPSA133.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.93
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-3-[3-(4-bromophenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 178056862
tert-butyl 3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 175380605
tert-butyl (4S)-3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 167152252
5-O-benzyl 1-O'-tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-1',5-dicarboxylate
CID 176798277
tert-butyl (4S)-3-azido-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176944939
tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 177144497
tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate
CID 165137254
tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176539221
tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
CID 177289059
10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate
CID 176943036
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate (CID 178056883) is benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(N=S5(=O)CCN(C(=O)OCc6ccccc6)CC5)cc4)c2=O)[C@H](C)N(C(=O)OC(C)(C)C)CC3)cc(C)c1F.
What is the InChIKey of benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate?
The InChIKey is IVFVAKAJKHNPON-LJAQVGFWSA-N. The full InChI is InChI=1S/C41H46FN7O6S/c1-27-24-33(25-28(2)36(27)42)49-37(35-29(3)46(17-16-34(35)43-49)40(52)55-41(4,5)6)48-19-18-47(38(48)50)32-14-12-31(13-15-32)44-56(53)22-20-45(21-23-56)39(51)54-26-30-10-8-7-9-11-30/h7-15,18-19,24-25,29H,16-17,20-23,26H2,1-6H3/t29-/m0/s1.
What are the key properties of benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate?
benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate has a molecular weight of 783.93 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 178056883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).