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

C36H36F3N5O3 — CID 118627970

IUPAC1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-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(Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2
InChIInChI=1S/C36H36F3N5O3/c1-20-16-25-9-11-30(41-28-10-8-24(18-21(28)2)22-12-14-43(15-13-22)34(45)23-6-7-23)32(25)26(17-20)29-4-3-5-31(42-29)44-33(36(37,38)39)27(19-40-44)35(46)47/h3-5,8,10,16-19,22-23,30,41H,6-7,9,11-15H2,1-2H3,(H,46,47)
InChIKeyODHZMNOWYDDYOX-UHFFFAOYSA-N
MW643.71 g/mol
LogP7.48
Rot. Bonds7

About 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-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-methylanilino]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118627970) 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]-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-methylanilino]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118627970
Molecular FormulaC36H36F3N5O3
Molecular Weight643.71 g/mol
Exact Mass643.28
IUPAC Name1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-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(Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2
InChIInChI=1S/C36H36F3N5O3/c1-20-16-25-9-11-30(41-28-10-8-24(18-21(28)2)22-12-14-43(15-13-22)34(45)23-6-7-23)32(25)26(17-20)29-4-3-5-31(42-29)44-33(36(37,38)39)27(19-40-44)35(46)47/h3-5,8,10,16-19,22-23,30,41H,6-7,9,11-15H2,1-2H3,(H,46,47)
InChIKeyODHZMNOWYDDYOX-UHFFFAOYSA-N
XLogP7.48
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-6-methyl-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-methylanilino]-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-methylanilino]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118627970) is 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-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-methylanilino]-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-methylanilino]-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(Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2.
What is the InChIKey of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ODHZMNOWYDDYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N5O3/c1-20-16-25-9-11-30(41-28-10-8-24(18-21(28)2)22-12-14-43(15-13-22)34(45)23-6-7-23)32(25)26(17-20)29-4-3-5-31(42-29)44-33(36(37,38)39)27(19-40-44)35(46)47/h3-5,8,10,16-19,22-23,30,41H,6-7,9,11-15H2,1-2H3,(H,46,47).
What are the key properties of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-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-methylanilino]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 643.71 g/mol, XLogP of 7.48, 7 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]-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118627970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).