3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole

C26H25F5N4O — CID 164719017

IUPAC3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cc(CC(F)F)nn1C
InChIInChI=1S/C26H25F5N4O/c1-16(36-15-17-6-4-3-5-7-17)22-10-18(27)8-9-24(22)35-21(14-23(33-35)26(30)31)13-20-11-19(12-25(28)29)32-34(20)2/h3-11,14,16,25-26H,12-13,15H2,1-2H3/t16-/m1/s1
InChIKeyCMPYXFKJJSYSJB-MRXNPFEDSA-N
MW504.50 g/mol
LogP6.36
Rot. Bonds10

About 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole

3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole (PubChem CID 164719017) has the molecular formula C26H25F5N4O and a molecular weight of 504.50 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole
PubChem CID164719017
Molecular FormulaC26H25F5N4O
Molecular Weight504.50 g/mol
Exact Mass504.19
IUPAC Name3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cc(CC(F)F)nn1C
InChIInChI=1S/C26H25F5N4O/c1-16(36-15-17-6-4-3-5-7-17)22-10-18(27)8-9-24(22)35-21(14-23(33-35)26(30)31)13-20-11-19(12-25(28)29)32-34(20)2/h3-11,14,16,25-26H,12-13,15H2,1-2H3/t16-/m1/s1
InChIKeyCMPYXFKJJSYSJB-MRXNPFEDSA-N
XLogP6.36
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole?
The IUPAC name of 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole (CID 164719017) is 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cc(CC(F)F)nn1C.
What is the InChIKey of 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole?
The InChIKey is CMPYXFKJJSYSJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25F5N4O/c1-16(36-15-17-6-4-3-5-7-17)22-10-18(27)8-9-24(22)35-21(14-23(33-35)26(30)31)13-20-11-19(12-25(28)29)32-34(20)2/h3-11,14,16,25-26H,12-13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole?
3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole has a molecular weight of 504.50 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 164719017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).