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

C34H35F3N4O3 — CID 130199886

IUPAC5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2[C@@H](Oc2ccc(C4CCN(CC(F)(F)F)CC4)cc2C)CC3)n1
InChIInChI=1S/C34H35F3N4O3/c1-3-28-26(33(42)43)19-38-41(28)31-9-5-8-27(39-31)25-7-4-6-23-10-13-30(32(23)25)44-29-12-11-24(18-21(29)2)22-14-16-40(17-15-22)20-34(35,36)37/h4-9,11-12,18-19,22,30H,3,10,13-17,20H2,1-2H3,(H,42,43)/t30-/m0/s1
InChIKeyJINXIMYMACLTRI-PMERELPUSA-N
MW604.67 g/mol
LogP7.31
Rot. Bonds8

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

5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 130199886) has the molecular formula C34H35F3N4O3 and a molecular weight of 604.67 g/mol. Its IUPAC name is 5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID130199886
Molecular FormulaC34H35F3N4O3
Molecular Weight604.67 g/mol
Exact Mass604.27
IUPAC Name5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2[C@@H](Oc2ccc(C4CCN(CC(F)(F)F)CC4)cc2C)CC3)n1
InChIInChI=1S/C34H35F3N4O3/c1-3-28-26(33(42)43)19-38-41(28)31-9-5-8-27(39-31)25-7-4-6-23-10-13-30(32(23)25)44-29-12-11-24(18-21(29)2)22-14-16-40(17-15-22)20-34(35,36)37/h4-9,11-12,18-19,22,30H,3,10,13-17,20H2,1-2H3,(H,42,43)/t30-/m0/s1
InChIKeyJINXIMYMACLTRI-PMERELPUSA-N
XLogP7.31
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-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-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 130199886) is 5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2[C@@H](Oc2ccc(C4CCN(CC(F)(F)F)CC4)cc2C)CC3)n1.
What is the InChIKey of 5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is JINXIMYMACLTRI-PMERELPUSA-N. The full InChI is InChI=1S/C34H35F3N4O3/c1-3-28-26(33(42)43)19-38-41(28)31-9-5-8-27(39-31)25-7-4-6-23-10-13-30(32(23)25)44-29-12-11-24(18-21(29)2)22-14-16-40(17-15-22)20-34(35,36)37/h4-9,11-12,18-19,22,30H,3,10,13-17,20H2,1-2H3,(H,42,43)/t30-/m0/s1.
What are the key properties of 5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 604.67 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 130199886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).