2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C24H24F3N5S — CID 157048361

IUPAC2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESFC(F)(F)Cn1c(-c2cnn(Cc3ccncc3)c2)cc2c(NC3CCSCC3)cccc21
InChIInChI=1S/C24H24F3N5S/c25-24(26,27)16-32-22-3-1-2-21(30-19-6-10-33-11-7-19)20(22)12-23(32)18-13-29-31(15-18)14-17-4-8-28-9-5-17/h1-5,8-9,12-13,15,19,30H,6-7,10-11,14,16H2
InChIKeyJCXNIVNCMFBKIS-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.82
Rot. Bonds6

About 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157048361) has the molecular formula C24H24F3N5S and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID157048361
Molecular FormulaC24H24F3N5S
Molecular Weight471.55 g/mol
Exact Mass471.17
IUPAC Name2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESFC(F)(F)Cn1c(-c2cnn(Cc3ccncc3)c2)cc2c(NC3CCSCC3)cccc21
InChIInChI=1S/C24H24F3N5S/c25-24(26,27)16-32-22-3-1-2-21(30-19-6-10-33-11-7-19)20(22)12-23(32)18-13-29-31(15-18)14-17-4-8-28-9-5-17/h1-5,8-9,12-13,15,19,30H,6-7,10-11,14,16H2
InChIKeyJCXNIVNCMFBKIS-UHFFFAOYSA-N
XLogP5.82
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157048361) is 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is FC(F)(F)Cn1c(-c2cnn(Cc3ccncc3)c2)cc2c(NC3CCSCC3)cccc21.
What is the InChIKey of 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is JCXNIVNCMFBKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5S/c25-24(26,27)16-32-22-3-1-2-21(30-19-6-10-33-11-7-19)20(22)12-23(32)18-13-29-31(15-18)14-17-4-8-28-9-5-17/h1-5,8-9,12-13,15,19,30H,6-7,10-11,14,16H2.
What are the key properties of 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 471.55 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157048361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).