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

C36H36F3N5O3 — CID 118628050

IUPAC1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4CC(F)(F)F)n3)c21
InChIInChI=1S/C36H36F3N5O3/c1-21-18-25(22-14-16-43(17-15-22)34(45)24-8-9-24)11-12-28(21)41-30-13-10-23-4-2-5-26(33(23)30)29-6-3-7-32(42-29)44-31(19-36(37,38)39)27(20-40-44)35(46)47/h2-7,11-12,18,20,22,24,30,41H,8-10,13-17,19H2,1H3,(H,46,47)
InChIKeyVVHRQMLOQJQCQV-UHFFFAOYSA-N
MW643.71 g/mol
LogP7.26
Rot. Bonds8

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

1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 118628050) has the molecular formula C36H36F3N5O3 and a molecular weight of 643.71 g/mol. Its IUPAC name is 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID118628050
Molecular FormulaC36H36F3N5O3
Molecular Weight643.71 g/mol
Exact Mass643.28
IUPAC Name1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4CC(F)(F)F)n3)c21
InChIInChI=1S/C36H36F3N5O3/c1-21-18-25(22-14-16-43(17-15-22)34(45)24-8-9-24)11-12-28(21)41-30-13-10-23-4-2-5-26(33(23)30)29-6-3-7-32(42-29)44-31(19-36(37,38)39)27(20-40-44)35(46)47/h2-7,11-12,18,20,22,24,30,41H,8-10,13-17,19H2,1H3,(H,46,47)
InChIKeyVVHRQMLOQJQCQV-UHFFFAOYSA-N
XLogP7.26
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)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-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 118628050) is 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4CC(F)(F)F)n3)c21.
What is the InChIKey of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is VVHRQMLOQJQCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N5O3/c1-21-18-25(22-14-16-43(17-15-22)34(45)24-8-9-24)11-12-28(21)41-30-13-10-23-4-2-5-26(33(23)30)29-6-3-7-32(42-29)44-31(19-36(37,38)39)27(20-40-44)35(46)47/h2-7,11-12,18,20,22,24,30,41H,8-10,13-17,19H2,1H3,(H,46,47).
What are the key properties of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 643.71 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 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-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).