1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C35H33F3N4O4 — CID 118628067

IUPAC1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1OC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c21
InChIInChI=1S/C35H33F3N4O4/c1-20-18-24(21-14-16-41(17-15-21)33(43)23-8-9-23)11-12-28(20)46-29-13-10-22-4-2-5-25(31(22)29)27-6-3-7-30(40-27)42-32(35(36,37)38)26(19-39-42)34(44)45/h2-7,11-12,18-19,21,23,29H,8-10,13-17H2,1H3,(H,44,45)
InChIKeyZPQUBWSSWCZJJM-UHFFFAOYSA-N
MW630.67 g/mol
LogP7.14
Rot. Bonds7

About 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628067) has the molecular formula C35H33F3N4O4 and a molecular weight of 630.67 g/mol. Its IUPAC name is 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628067
Molecular FormulaC35H33F3N4O4
Molecular Weight630.67 g/mol
Exact Mass630.25
IUPAC Name1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1OC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c21
InChIInChI=1S/C35H33F3N4O4/c1-20-18-24(21-14-16-41(17-15-21)33(43)23-8-9-23)11-12-28(20)46-29-13-10-22-4-2-5-25(31(22)29)27-6-3-7-30(40-27)42-32(35(36,37)38)26(19-39-42)34(44)45/h2-7,11-12,18-19,21,23,29H,8-10,13-17H2,1H3,(H,44,45)
InChIKeyZPQUBWSSWCZJJM-UHFFFAOYSA-N
XLogP7.14
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-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-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628067) is 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1OC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c21.
What is the InChIKey of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ZPQUBWSSWCZJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O4/c1-20-18-24(21-14-16-41(17-15-21)33(43)23-8-9-23)11-12-28(20)46-29-13-10-22-4-2-5-25(31(22)29)27-6-3-7-30(40-27)42-32(35(36,37)38)26(19-39-42)34(44)45/h2-7,11-12,18-19,21,23,29H,8-10,13-17H2,1H3,(H,44,45).
What are the key properties of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 630.67 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).