[(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

C53H50F6N10O7S — CID 165063948

IUPAC[(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(OS(C)(=O)=O)c2cc(C#N)nn2C)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2Cc2cc(C#N)nn2C)cc1
InChIInChI=1S/C27H26F3N5O5S.C26H24F3N5O2/c1-16(39-15-17-5-8-20(38-3)9-6-17)21-11-18(28)7-10-23(21)35-25(13-22(33-35)27(29)30)26(40-41(4,36)37)24-12-19(14-31)32-34(24)2;1-16(36-15-17-4-7-22(35-3)8-5-17)23-10-18(27)6-9-25(23)34-21(13-24(32-34)26(28)29)12-20-11-19(14-30)31-33(20)2/h5-13,16,26-27H,15H2,1-4H3;4-11,13,16,26H,12,15H2,1-3H3/t16-,26?;16-/m11/s1
InChIKeyRQTQHWOSMOAKLW-IDJGVAJKSA-N
MW1085.10 g/mol
LogP10.34
Rot. Bonds20

About [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

[(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 165063948) has the molecular formula C53H50F6N10O7S and a molecular weight of 1085.10 g/mol. Its IUPAC name is [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name[(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID165063948
Molecular FormulaC53H50F6N10O7S
Molecular Weight1085.10 g/mol
Exact Mass1084.35
IUPAC Name[(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(OS(C)(=O)=O)c2cc(C#N)nn2C)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2Cc2cc(C#N)nn2C)cc1
InChIInChI=1S/C27H26F3N5O5S.C26H24F3N5O2/c1-16(39-15-17-5-8-20(38-3)9-6-17)21-11-18(28)7-10-23(21)35-25(13-22(33-35)27(29)30)26(40-41(4,36)37)24-12-19(14-31)32-34(24)2;1-16(36-15-17-4-7-22(35-3)8-5-17)23-10-18(27)6-9-25(23)34-21(13-24(32-34)26(28)29)12-20-11-19(14-30)31-33(20)2/h5-13,16,26-27H,15H2,1-4H3;4-11,13,16,26H,12,15H2,1-3H3/t16-,26?;16-/m11/s1
InChIKeyRQTQHWOSMOAKLW-IDJGVAJKSA-N
XLogP10.34
TPSA199.15 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.10
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile with MolForge

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Related Compounds

1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate
CID 164719516
3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
CID 164719603
(1R)-1-[2-[5-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
CID 164718834
3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole
CID 164718746
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164718860
[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride
CID 165085922
5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
CID 164719110
1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-(1-phenylmethoxyethyl)phenyl]-3-methoxypyrazol-5-yl]methyl]triazole
CID 175413215
5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164718976
5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 166836804
5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164719548
4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile
CID 152699716

Frequently Asked Questions

What is the IUPAC name of [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 165063948) is [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(OS(C)(=O)=O)c2cc(C#N)nn2C)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2Cc2cc(C#N)nn2C)cc1.
What is the InChIKey of [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is RQTQHWOSMOAKLW-IDJGVAJKSA-N. The full InChI is InChI=1S/C27H26F3N5O5S.C26H24F3N5O2/c1-16(39-15-17-5-8-20(38-3)9-6-17)21-11-18(28)7-10-23(21)35-25(13-22(33-35)27(29)30)26(40-41(4,36)37)24-12-19(14-31)32-34(24)2;1-16(36-15-17-4-7-22(35-3)8-5-17)23-10-18(27)6-9-25(23)34-21(13-24(32-34)26(28)29)12-20-11-19(14-30)31-33(20)2/h5-13,16,26-27H,15H2,1-4H3;4-11,13,16,26H,12,15H2,1-3H3/t16-,26?;16-/m11/s1.
What are the key properties of [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
[(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 1085.10 g/mol, XLogP of 10.34, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 165063948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).