1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C34H33F6N5O2 — CID 118628094

IUPAC1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(CN2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)c32)ccc1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C34H33F6N5O2/c1-2-22-17-21(9-10-25(22)23-11-14-43(15-12-23)20-33(35,36)37)19-44-16-13-24-5-3-6-26(30(24)44)28-7-4-8-29(42-28)45-31(34(38,39)40)27(18-41-45)32(46)47/h3-10,17-18,23H,2,11-16,19-20H2,1H3,(H,46,47)
InChIKeyDHAAPVCRDKCLSI-UHFFFAOYSA-N
MW657.66 g/mol
LogP7.52
Rot. Bonds8

About 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628094) has the molecular formula C34H33F6N5O2 and a molecular weight of 657.66 g/mol. Its IUPAC name is 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628094
Molecular FormulaC34H33F6N5O2
Molecular Weight657.66 g/mol
Exact Mass657.25
IUPAC Name1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(CN2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)c32)ccc1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C34H33F6N5O2/c1-2-22-17-21(9-10-25(22)23-11-14-43(15-12-23)20-33(35,36)37)19-44-16-13-24-5-3-6-26(30(24)44)28-7-4-8-29(42-28)45-31(34(38,39)40)27(18-41-45)32(46)47/h3-10,17-18,23H,2,11-16,19-20H2,1H3,(H,46,47)
InChIKeyDHAAPVCRDKCLSI-UHFFFAOYSA-N
XLogP7.52
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.66
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-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-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628094) is 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1cc(CN2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)c32)ccc1C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is DHAAPVCRDKCLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F6N5O2/c1-2-22-17-21(9-10-25(22)23-11-14-43(15-12-23)20-33(35,36)37)19-44-16-13-24-5-3-6-26(30(24)44)28-7-4-8-29(42-28)45-31(34(38,39)40)27(18-41-45)32(46)47/h3-10,17-18,23H,2,11-16,19-20H2,1H3,(H,46,47).
What are the key properties of 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 657.66 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).