1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H28ClF3N4O4S — CID 130203060

IUPAC1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1OCc1cc(Cl)sc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H28ClF3N4O4S/c1-17-13-20(18-9-11-38(12-10-18)29(40)19-5-6-19)7-8-24(17)43-16-21-14-25(32)44-27(21)23-3-2-4-26(37-23)39-28(31(33,34)35)22(15-36-39)30(41)42/h2-4,7-8,13-15,18-19H,5-6,9-12,16H2,1H3,(H,41,42)
InChIKeyMCBUIULZXZTHMY-UHFFFAOYSA-N
MW645.10 g/mol
LogP7.37
Rot. Bonds8

About 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130203060) has the molecular formula C31H28ClF3N4O4S and a molecular weight of 645.10 g/mol. Its IUPAC name is 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130203060
Molecular FormulaC31H28ClF3N4O4S
Molecular Weight645.10 g/mol
Exact Mass644.15
IUPAC Name1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1OCc1cc(Cl)sc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H28ClF3N4O4S/c1-17-13-20(18-9-11-38(12-10-18)29(40)19-5-6-19)7-8-24(17)43-16-21-14-25(32)44-27(21)23-3-2-4-26(37-23)39-28(31(33,34)35)22(15-36-39)30(41)42/h2-4,7-8,13-15,18-19H,5-6,9-12,16H2,1H3,(H,41,42)
InChIKeyMCBUIULZXZTHMY-UHFFFAOYSA-N
XLogP7.37
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.10
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130203060) is 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1OCc1cc(Cl)sc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is MCBUIULZXZTHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O4S/c1-17-13-20(18-9-11-38(12-10-18)29(40)19-5-6-19)7-8-24(17)43-16-21-14-25(32)44-27(21)23-3-2-4-26(37-23)39-28(31(33,34)35)22(15-36-39)30(41)42/h2-4,7-8,13-15,18-19H,5-6,9-12,16H2,1H3,(H,41,42).
What are the key properties of 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 645.10 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130203060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).