1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

C33H36N4O4S — CID 130203079

IUPAC1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(OCc2cc(C)sc2-c2cccc(-n3ncc(C(=O)O)c3C)n2)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C33H36N4O4S/c1-4-22-17-26(10-11-27(22)23-12-14-36(15-13-23)32(38)24-8-9-24)41-19-25-16-20(2)42-31(25)29-6-5-7-30(35-29)37-21(3)28(18-34-37)33(39)40/h5-7,10-11,16-18,23-24H,4,8-9,12-15,19H2,1-3H3,(H,39,40)
InChIKeyVTYMYTWRESPCNP-UHFFFAOYSA-N
MW584.74 g/mol
LogP6.57
Rot. Bonds9

About 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 130203079) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID130203079
Molecular FormulaC33H36N4O4S
Molecular Weight584.74 g/mol
Exact Mass584.25
IUPAC Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(OCc2cc(C)sc2-c2cccc(-n3ncc(C(=O)O)c3C)n2)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C33H36N4O4S/c1-4-22-17-26(10-11-27(22)23-12-14-36(15-13-23)32(38)24-8-9-24)41-19-25-16-20(2)42-31(25)29-6-5-7-30(35-29)37-21(3)28(18-34-37)33(39)40/h5-7,10-11,16-18,23-24H,4,8-9,12-15,19H2,1-3H3,(H,39,40)
InChIKeyVTYMYTWRESPCNP-UHFFFAOYSA-N
XLogP6.57
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate
CID 130200054
1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626304
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
3-[4-carboxy-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-ethylpyrazol-3-yl]-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 137404756
tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate
CID 130200039
5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 130200076
1-[6-[3-[[4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628423
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
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
ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate
CID 137412713
5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 129246959
1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
CID 118627985

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 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) is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is CCc1cc(OCc2cc(C)sc2-c2cccc(-n3ncc(C(=O)O)c3C)n2)ccc1C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is VTYMYTWRESPCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-4-22-17-26(10-11-27(22)23-12-14-36(15-13-23)32(38)24-8-9-24)41-19-25-16-20(2)42-31(25)29-6-5-7-30(35-29)37-21(3)28(18-34-37)33(39)40/h5-7,10-11,16-18,23-24H,4,8-9,12-15,19H2,1-3H3,(H,39,40).
What are the key properties of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 584.74 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 130203079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).