3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine

C21H18F3N5S — CID 134357512

IUPAC3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Nc3ccncc3C(F)(F)F)ccc12
InChIInChI=1S/C21H18F3N5S/c1-25-10-14-13-29(30-16-3-2-7-26-11-16)20-9-15(4-5-17(14)20)28-19-6-8-27-12-18(19)21(22,23)24/h2-9,11-13,25H,10H2,1H3,(H,27,28)
InChIKeyKELSTIMDOMIAPU-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.47
Rot. Bonds6

About 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine

3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine (PubChem CID 134357512) has the molecular formula C21H18F3N5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine.

Molecular Properties

Compound Name3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine
PubChem CID134357512
Molecular FormulaC21H18F3N5S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Nc3ccncc3C(F)(F)F)ccc12
InChIInChI=1S/C21H18F3N5S/c1-25-10-14-13-29(30-16-3-2-7-26-11-16)20-9-15(4-5-17(14)20)28-19-6-8-27-12-18(19)21(22,23)24/h2-9,11-13,25H,10H2,1H3,(H,27,28)
InChIKeyKELSTIMDOMIAPU-UHFFFAOYSA-N
XLogP5.47
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine?
The IUPAC name of 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine (CID 134357512) is 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine.
What is the SMILES notation for 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine?
The canonical SMILES for 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine is CNCc1cn(Sc2cccnc2)c2cc(Nc3ccncc3C(F)(F)F)ccc12.
What is the InChIKey of 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine?
The InChIKey is KELSTIMDOMIAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5S/c1-25-10-14-13-29(30-16-3-2-7-26-11-16)20-9-15(4-5-17(14)20)28-19-6-8-27-12-18(19)21(22,23)24/h2-9,11-13,25H,10H2,1H3,(H,27,28).
What are the key properties of 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine?
3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine has a molecular weight of 429.47 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine is sourced from PubChem (CID 134357512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).