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

C36H35F3N4O4 — CID 130199916

IUPAC1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Oc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2
InChIInChI=1S/C36H35F3N4O4/c1-20-16-25-9-11-30(47-29-10-8-24(18-21(29)2)22-12-14-42(15-13-22)34(44)23-6-7-23)32(25)26(17-20)28-4-3-5-31(41-28)43-33(36(37,38)39)27(19-40-43)35(45)46/h3-5,8,10,16-19,22-23,30H,6-7,9,11-15H2,1-2H3,(H,45,46)
InChIKeyRMVACRSUFBQBAE-UHFFFAOYSA-N
MW644.69 g/mol
LogP7.45
Rot. Bonds7

About 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-6-methyl-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]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130199916) has the molecular formula C36H35F3N4O4 and a molecular weight of 644.69 g/mol. Its IUPAC name is 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-6-methyl-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]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130199916
Molecular FormulaC36H35F3N4O4
Molecular Weight644.69 g/mol
Exact Mass644.26
IUPAC Name1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Oc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2
InChIInChI=1S/C36H35F3N4O4/c1-20-16-25-9-11-30(47-29-10-8-24(18-21(29)2)22-12-14-42(15-13-22)34(44)23-6-7-23)32(25)26(17-20)28-4-3-5-31(41-28)43-33(36(37,38)39)27(19-40-43)35(45)46/h3-5,8,10,16-19,22-23,30H,6-7,9,11-15H2,1-2H3,(H,45,46)
InChIKeyRMVACRSUFBQBAE-UHFFFAOYSA-N
XLogP7.45
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-6-methyl-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]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130199916) is 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-6-methyl-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]-6-methyl-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]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Oc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2.
What is the InChIKey of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is RMVACRSUFBQBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N4O4/c1-20-16-25-9-11-30(47-29-10-8-24(18-21(29)2)22-12-14-42(15-13-22)34(44)23-6-7-23)32(25)26(17-20)28-4-3-5-31(41-28)43-33(36(37,38)39)27(19-40-43)35(45)46/h3-5,8,10,16-19,22-23,30H,6-7,9,11-15H2,1-2H3,(H,45,46).
What are the key properties of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-6-methyl-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]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 644.69 g/mol, XLogP of 7.45, 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]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130199916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).