[6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

C16H17F3N4OS — CID 78324602

IUPAC[6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESCC(C)(N)CSc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1
InChIInChI=1S/C16H17F3N4OS/c1-15(2,21)8-25-11-6-5-10(16(17,18)19)12(23-11)13(24)9-4-3-7-22-14(9)20/h3-7H,8,21H2,1-2H3,(H2,20,22)
InChIKeyMUQGMYUKYHALER-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.14
Rot. Bonds5

About [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

[6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (PubChem CID 78324602) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
PubChem CID78324602
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC Name[6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESCC(C)(N)CSc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1
InChIInChI=1S/C16H17F3N4OS/c1-15(2,21)8-25-11-6-5-10(16(17,18)19)12(23-11)13(24)9-4-3-7-22-14(9)20/h3-7H,8,21H2,1-2H3,(H2,20,22)
InChIKeyMUQGMYUKYHALER-UHFFFAOYSA-N
XLogP3.14
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The IUPAC name of [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (CID 78324602) is [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.
What is the SMILES notation for [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The canonical SMILES for [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is CC(C)(N)CSc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.
What is the InChIKey of [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The InChIKey is MUQGMYUKYHALER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-15(2,21)8-25-11-6-5-10(16(17,18)19)12(23-11)13(24)9-4-3-7-22-14(9)20/h3-7H,8,21H2,1-2H3,(H2,20,22).
What are the key properties of [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
[6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone has a molecular weight of 370.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-amino-2-methylpropyl)sulfanyl-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is sourced from PubChem (CID 78324602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).