[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

C41H48F2N2O5 — CID 161390570

IUPAC[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ncc2F)c([C@@H]2CCCC2(C)C)c1.COc1cc(-c2ccc(CO)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C21H24FNO3.C20H24FNO2/c1-21(2)9-5-6-17(21)15-10-13(20(24)26-4)7-8-14(15)16-11-19(25-3)23-12-18(16)22;1-20(2)8-4-5-17(20)15-9-13(12-23)6-7-14(15)16-10-19(24-3)22-11-18(16)21/h7-8,10-12,17H,5-6,9H2,1-4H3;6-7,9-11,17,23H,4-5,8,12H2,1-3H3/t2*17-/m00/s1
InChIKeyVSXXSIZRZOUWFL-USPCTWCJSA-N
MW686.84 g/mol
LogP9.66
Rot. Bonds8

About [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (PubChem CID 161390570) has the molecular formula C41H48F2N2O5 and a molecular weight of 686.84 g/mol. Its IUPAC name is [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

Molecular Properties

Compound Name[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
PubChem CID161390570
Molecular FormulaC41H48F2N2O5
Molecular Weight686.84 g/mol
Exact Mass686.35
IUPAC Name[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ncc2F)c([C@@H]2CCCC2(C)C)c1.COc1cc(-c2ccc(CO)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C21H24FNO3.C20H24FNO2/c1-21(2)9-5-6-17(21)15-10-13(20(24)26-4)7-8-14(15)16-11-19(25-3)23-12-18(16)22;1-20(2)8-4-5-17(20)15-9-13(12-23)6-7-14(15)16-10-19(24-3)22-11-18(16)21/h7-8,10-12,17H,5-6,9H2,1-4H3;6-7,9-11,17,23H,4-5,8,12H2,1-3H3/t2*17-/m00/s1
InChIKeyVSXXSIZRZOUWFL-USPCTWCJSA-N
XLogP9.66
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 161345415
2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 59590774
(1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid
CID 90655863
4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid
CID 90764964
(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 70901392
5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 77445170
[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol
CID 123527100
methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 161111723
5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 75112832
2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 59590754
5-chloro-4-[4-(chloromethyl)-2-[(1R)-2,2-dimethylcyclopentyl]phenyl]-2-methoxypyridine
CID 57467647
(1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
CID 88914972

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?
The IUPAC name of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (CID 161390570) is [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.
What is the SMILES notation for [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?
The canonical SMILES for [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is COC(=O)c1ccc(-c2cc(OC)ncc2F)c([C@@H]2CCCC2(C)C)c1.COc1cc(-c2ccc(CO)cc2[C@@H]2CCCC2(C)C)c(F)cn1.
What is the InChIKey of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?
The InChIKey is VSXXSIZRZOUWFL-USPCTWCJSA-N. The full InChI is InChI=1S/C21H24FNO3.C20H24FNO2/c1-21(2)9-5-6-17(21)15-10-13(20(24)26-4)7-8-14(15)16-11-19(25-3)23-12-18(16)22;1-20(2)8-4-5-17(20)15-9-13(12-23)6-7-14(15)16-10-19(24-3)22-11-18(16)21/h7-8,10-12,17H,5-6,9H2,1-4H3;6-7,9-11,17,23H,4-5,8,12H2,1-3H3/t2*17-/m00/s1.
What are the key properties of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?
[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate has a molecular weight of 686.84 g/mol, XLogP of 9.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is sourced from PubChem (CID 161390570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).