1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole

C20H21F3N4O2S — CID 59259305

IUPAC1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
SMILESCCn1cc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)cn1
InChIInChI=1S/C20H21F3N4O2S/c1-3-26-12-16(11-24-26)30(28,29)27-13-18(14-6-8-25(2)9-7-14)17-10-15(20(21,22)23)4-5-19(17)27/h4-6,10-13H,3,7-9H2,1-2H3
InChIKeySEPHSVRASYGREU-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.83
Rot. Bonds4

About 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole

1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (PubChem CID 59259305) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
PubChem CID59259305
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
SMILESCCn1cc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)cn1
InChIInChI=1S/C20H21F3N4O2S/c1-3-26-12-16(11-24-26)30(28,29)27-13-18(14-6-8-25(2)9-7-14)17-10-15(20(21,22)23)4-5-19(17)27/h4-6,10-13H,3,7-9H2,1-2H3
InChIKeySEPHSVRASYGREU-UHFFFAOYSA-N
XLogP3.83
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (CID 59259305) is 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is CCn1cc(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The InChIKey is SEPHSVRASYGREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-3-26-12-16(11-24-26)30(28,29)27-13-18(14-6-8-25(2)9-7-14)17-10-15(20(21,22)23)4-5-19(17)27/h4-6,10-13H,3,7-9H2,1-2H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole has a molecular weight of 438.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is sourced from PubChem (CID 59259305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).