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

C34H36F3N5O2 — CID 130199956

IUPAC5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2C(Nc2ccc(C4CCN(CC(F)(F)F)CC4)cc2C)CC3)n1
InChIInChI=1S/C34H36F3N5O2/c1-3-30-26(33(43)44)19-38-42(30)31-9-5-8-28(40-31)25-7-4-6-23-10-13-29(32(23)25)39-27-12-11-24(18-21(27)2)22-14-16-41(17-15-22)20-34(35,36)37/h4-9,11-12,18-19,22,29,39H,3,10,13-17,20H2,1-2H3,(H,43,44)
InChIKeyJWOWGMROKBROJQ-UHFFFAOYSA-N
MW603.69 g/mol
LogP7.34
Rot. Bonds8

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

5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 130199956) has the molecular formula C34H36F3N5O2 and a molecular weight of 603.69 g/mol. Its IUPAC name is 5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID130199956
Molecular FormulaC34H36F3N5O2
Molecular Weight603.69 g/mol
Exact Mass603.28
IUPAC Name5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2C(Nc2ccc(C4CCN(CC(F)(F)F)CC4)cc2C)CC3)n1
InChIInChI=1S/C34H36F3N5O2/c1-3-30-26(33(43)44)19-38-42(30)31-9-5-8-28(40-31)25-7-4-6-23-10-13-29(32(23)25)39-27-12-11-24(18-21(27)2)22-14-16-41(17-15-22)20-34(35,36)37/h4-9,11-12,18-19,22,29,39H,3,10,13-17,20H2,1-2H3,(H,43,44)
InChIKeyJWOWGMROKBROJQ-UHFFFAOYSA-N
XLogP7.34
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 130199956) is 5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2C(Nc2ccc(C4CCN(CC(F)(F)F)CC4)cc2C)CC3)n1.
What is the InChIKey of 5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is JWOWGMROKBROJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O2/c1-3-30-26(33(43)44)19-38-42(30)31-9-5-8-28(40-31)25-7-4-6-23-10-13-29(32(23)25)39-27-12-11-24(18-21(27)2)22-14-16-41(17-15-22)20-34(35,36)37/h4-9,11-12,18-19,22,29,39H,3,10,13-17,20H2,1-2H3,(H,43,44).
What are the key properties of 5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 603.69 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[6-[3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 130199956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).