5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile

C26H24F3N5O3 — CID 164719489

IUPAC5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(O)c2cc(C#N)nn2C)cc1
InChIInChI=1S/C26H24F3N5O3/c1-15(37-14-16-4-7-19(36-3)8-5-16)20-10-17(27)6-9-22(20)34-24(12-21(32-34)26(28)29)25(35)23-11-18(13-30)31-33(23)2/h4-12,15,25-26,35H,14H2,1-3H3/t15-,25?/m1/s1
InChIKeyIRNPTTYQJQIJGG-FXBVVIMESA-N
MW511.50 g/mol
LogP4.92
Rot. Bonds9

About 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile

5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164719489) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164719489
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(O)c2cc(C#N)nn2C)cc1
InChIInChI=1S/C26H24F3N5O3/c1-15(37-14-16-4-7-19(36-3)8-5-16)20-10-17(27)6-9-22(20)34-24(12-21(32-34)26(28)29)25(35)23-11-18(13-30)31-33(23)2/h4-12,15,25-26,35H,14H2,1-3H3/t15-,25?/m1/s1
InChIKeyIRNPTTYQJQIJGG-FXBVVIMESA-N
XLogP4.92
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (CID 164719489) is 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(O)c2cc(C#N)nn2C)cc1.
What is the InChIKey of 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is IRNPTTYQJQIJGG-FXBVVIMESA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-15(37-14-16-4-7-19(36-3)8-5-16)20-10-17(27)6-9-22(20)34-24(12-21(32-34)26(28)29)25(35)23-11-18(13-30)31-33(23)2/h4-12,15,25-26,35H,14H2,1-3H3/t15-,25?/m1/s1.
What are the key properties of 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 511.50 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164719489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).