5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C32H35FN4O4S — CID 130438937

IUPAC5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCC(=O)N1CCC(c2ccc(OCc3cc(C(C)C)sc3-c3cccc(-n4ncc(C(=O)O)c4F)n3)c(C)c2)CC1
InChIInChI=1S/C32H35FN4O4S/c1-5-29(38)36-13-11-21(12-14-36)22-9-10-26(20(4)15-22)41-18-23-16-27(19(2)3)42-30(23)25-7-6-8-28(35-25)37-31(33)24(17-34-37)32(39)40/h6-10,15-17,19,21H,5,11-14,18H2,1-4H3,(H,39,40)
InChIKeyXBOUZRNFEYIJMO-UHFFFAOYSA-N
MW590.72 g/mol
LogP6.96
Rot. Bonds9

About 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 130438937) has the molecular formula C32H35FN4O4S and a molecular weight of 590.72 g/mol. Its IUPAC name is 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID130438937
Molecular FormulaC32H35FN4O4S
Molecular Weight590.72 g/mol
Exact Mass590.24
IUPAC Name5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCC(=O)N1CCC(c2ccc(OCc3cc(C(C)C)sc3-c3cccc(-n4ncc(C(=O)O)c4F)n3)c(C)c2)CC1
InChIInChI=1S/C32H35FN4O4S/c1-5-29(38)36-13-11-21(12-14-36)22-9-10-26(20(4)15-22)41-18-23-16-27(19(2)3)42-30(23)25-7-6-8-28(35-25)37-31(33)24(17-34-37)32(39)40/h6-10,15-17,19,21H,5,11-14,18H2,1-4H3,(H,39,40)
InChIKeyXBOUZRNFEYIJMO-UHFFFAOYSA-N
XLogP6.96
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[3-[[2-chloro-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628462
1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626299
1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 130203243
1-[6-[3-[[4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628423
tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130208534
ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate
CID 130208546
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 130203079
1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 137412759
tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130203255
4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid
CID 118628419
1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59451996
1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452077

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 130438937) is 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCC(=O)N1CCC(c2ccc(OCc3cc(C(C)C)sc3-c3cccc(-n4ncc(C(=O)O)c4F)n3)c(C)c2)CC1.
What is the InChIKey of 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is XBOUZRNFEYIJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O4S/c1-5-29(38)36-13-11-21(12-14-36)22-9-10-26(20(4)15-22)41-18-23-16-27(19(2)3)42-30(23)25-7-6-8-28(35-25)37-31(33)24(17-34-37)32(39)40/h6-10,15-17,19,21H,5,11-14,18H2,1-4H3,(H,39,40).
What are the key properties of 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 590.72 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 130438937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).