1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

C36H36F2N4O3 — CID 130199913

IUPAC1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)F)c3)c21
InChIInChI=1S/C36H36F2N4O3/c1-21-18-25(22-14-16-41(17-15-22)35(43)24-8-9-24)11-12-30(21)40-31-13-10-23-4-3-7-28(32(23)31)26-5-2-6-27(19-26)42-33(34(37)38)29(20-39-42)36(44)45/h2-7,11-12,18-20,22,24,31,34,40H,8-10,13-17H2,1H3,(H,44,45)
InChIKeyMRDHRPOJBGFURE-UHFFFAOYSA-N
MW610.71 g/mol
LogP7.70
Rot. Bonds8

About 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130199913) has the molecular formula C36H36F2N4O3 and a molecular weight of 610.71 g/mol. Its IUPAC name is 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130199913
Molecular FormulaC36H36F2N4O3
Molecular Weight610.71 g/mol
Exact Mass610.28
IUPAC Name1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)F)c3)c21
InChIInChI=1S/C36H36F2N4O3/c1-21-18-25(22-14-16-41(17-15-22)35(43)24-8-9-24)11-12-30(21)40-31-13-10-23-4-3-7-28(32(23)31)26-5-2-6-27(19-26)42-33(34(37)38)29(20-39-42)36(44)45/h2-7,11-12,18-20,22,24,31,34,40H,8-10,13-17H2,1H3,(H,44,45)
InChIKeyMRDHRPOJBGFURE-UHFFFAOYSA-N
XLogP7.70
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)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

Related Compounds

US10550102, Example (+)-8. b)
CID 118627916
(Rac)-MGV354
CID 118627945
US10550102, Example 43 (+)
CID 118627970
US10550102, Example 6. b). (+)
CID 118627954
US10550102, Example (+)-46-5
CID 118627977
US10550102, Example 57
CID 118628050
US10550102, Example (+)-53-4
CID 118628078
US10550102, Example 56
CID 130199941
US10550102, Example 11-2
CID 130199978
US10550102, Example (+)-53-3
CID 118627927
US10550102, Example (+) or (-)-46-4
CID 118627999
US10550102, Example 11-3
CID 130199956

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (CID 130199913) is 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)F)c3)c21.
What is the InChIKey of 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is MRDHRPOJBGFURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O3/c1-21-18-25(22-14-16-41(17-15-22)35(43)24-8-9-24)11-12-30(21)40-31-13-10-23-4-3-7-28(32(23)31)26-5-2-6-27(19-26)42-33(34(37)38)29(20-39-42)36(44)45/h2-7,11-12,18-20,22,24,31,34,40H,8-10,13-17H2,1H3,(H,44,45).
What are the key properties of 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?
1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 610.71 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130199913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).