methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid)

C63H54F18N8O6 — CID 157262333

IUPACmethane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid)
SMILESC.O=C(O)c1cnn(-c2cccc(-c3cccc(C(F)(F)F)c3OCc3ccc(C4CCN(CCC(F)(F)F)C4)cc3)n2)c1C(F)(F)F.O=C(O)c1cnn(-c2cccc(-c3cccc(C(F)(F)F)c3OCc3ccc(C4CCN(CCC(F)(F)F)C4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/2C31H25F9N4O3.CH4/c2*32-29(33,34)12-14-43-13-11-20(16-43)19-9-7-18(8-10-19)17-47-26-21(3-1-4-23(26)30(35,36)37)24-5-2-6-25(42-24)44-27(31(38,39)40)22(15-41-44)28(45)46;/h2*1-10,15,20H,11-14,16-17H2,(H,45,46);1H4
InChIKeyAXPIQRPORJVRHG-UHFFFAOYSA-N
MW1361.14 g/mol
LogP16.62
Rot. Bonds18

About methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid)

methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid) (PubChem CID 157262333) has the molecular formula C63H54F18N8O6 and a molecular weight of 1361.14 g/mol. Its IUPAC name is methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid).

Molecular Properties

Compound Namemethane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid)
PubChem CID157262333
Molecular FormulaC63H54F18N8O6
Molecular Weight1361.14 g/mol
Exact Mass1360.39
IUPAC Namemethane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid)
SMILESC.O=C(O)c1cnn(-c2cccc(-c3cccc(C(F)(F)F)c3OCc3ccc(C4CCN(CCC(F)(F)F)C4)cc3)n2)c1C(F)(F)F.O=C(O)c1cnn(-c2cccc(-c3cccc(C(F)(F)F)c3OCc3ccc(C4CCN(CCC(F)(F)F)C4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/2C31H25F9N4O3.CH4/c2*32-29(33,34)12-14-43-13-11-20(16-43)19-9-7-18(8-10-19)17-47-26-21(3-1-4-23(26)30(35,36)37)24-5-2-6-25(42-24)44-27(31(38,39)40)22(15-41-44)28(45)46;/h2*1-10,15,20H,11-14,16-17H2,(H,45,46);1H4
InChIKeyAXPIQRPORJVRHG-UHFFFAOYSA-N
XLogP16.62
TPSA160.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.14
LogP ≤ 516.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid) with MolForge

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Related Compounds

1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626235
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626306
US10550102, Example 3a
CID 118628067
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclopenten-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626310
US10550102, Example 5-8
CID 130199886
US10550102, Example 5-2
CID 130199916
US10550102, Example 5-4
CID 130200004
5-Ethoxy-1-(6-(3-methyl-2-(5-methyl-2-(tetrahydro-pyran-4-yl)-1,2,3,4-tetrahydro-isoquinolin-6-ylmethoxy)-phenyl)-pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 89992620
1-[6-[2-[[4-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 46897137
1-[6-(2-{Difluoro[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)pyridin-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 25231362
1-[6-[2-[Difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 25231363
1-[6-[2-[[2-Ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 25231521

Frequently Asked Questions

What is the IUPAC name of methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid)?
The IUPAC name of methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid) (CID 157262333) is methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid).
What is the SMILES notation for methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid)?
The canonical SMILES for methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid) is C.O=C(O)c1cnn(-c2cccc(-c3cccc(C(F)(F)F)c3OCc3ccc(C4CCN(CCC(F)(F)F)C4)cc3)n2)c1C(F)(F)F.O=C(O)c1cnn(-c2cccc(-c3cccc(C(F)(F)F)c3OCc3ccc(C4CCN(CCC(F)(F)F)C4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid)?
The InChIKey is AXPIQRPORJVRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H25F9N4O3.CH4/c2*32-29(33,34)12-14-43-13-11-20(16-43)19-9-7-18(8-10-19)17-47-26-21(3-1-4-23(26)30(35,36)37)24-5-2-6-25(42-24)44-27(31(38,39)40)22(15-41-44)28(45)46;/h2*1-10,15,20H,11-14,16-17H2,(H,45,46);1H4.
What are the key properties of methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid)?
methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid) has a molecular weight of 1361.14 g/mol, XLogP of 16.62, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(5-(trifluoromethyl)-1-[6-[3-(trifluoromethyl)-2-[[4-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid) is sourced from PubChem (CID 157262333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).