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

C25H23F3N4O2S — CID 24743526

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole
SMILESCc1c(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)cnn1-c1ccccc1
InChIInChI=1S/C25H23F3N4O2S/c1-17-24(15-29-32(17)20-6-4-3-5-7-20)35(33,34)31-16-22(18-10-12-30(2)13-11-18)21-14-19(25(26,27)28)8-9-23(21)31/h3-10,14-16H,11-13H2,1-2H3
InChIKeySBPDBWZJIOJYAU-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.11
Rot. Bonds4

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

3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole (PubChem CID 24743526) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole
PubChem CID24743526
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole
SMILESCc1c(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)cnn1-c1ccccc1
InChIInChI=1S/C25H23F3N4O2S/c1-17-24(15-29-32(17)20-6-4-3-5-7-20)35(33,34)31-16-22(18-10-12-30(2)13-11-18)21-14-19(25(26,27)28)8-9-23(21)31/h3-10,14-16H,11-13H2,1-2H3
InChIKeySBPDBWZJIOJYAU-UHFFFAOYSA-N
XLogP5.11
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole (CID 24743526) is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole is Cc1c(S(=O)(=O)n2cc(C3=CCN(C)CC3)c3cc(C(F)(F)F)ccc32)cnn1-c1ccccc1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole?
The InChIKey is SBPDBWZJIOJYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-17-24(15-29-32(17)20-6-4-3-5-7-20)35(33,34)31-16-22(18-10-12-30(2)13-11-18)21-14-19(25(26,27)28)8-9-23(21)31/h3-10,14-16H,11-13H2,1-2H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole?
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole has a molecular weight of 500.55 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-(trifluoromethyl)indole is sourced from PubChem (CID 24743526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).