2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine

C15H14F3N7O2S — CID 130230700

IUPAC2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc(CN)c(N)c2)c1-c1nn[nH]n1
InChIInChI=1S/C15H14F3N7O2S/c1-28(26,27)13-9(15(16,17)18)3-2-8(12(13)14-22-24-25-23-14)7-4-10(20)11(5-19)21-6-7/h2-4,6H,5,19-20H2,1H3,(H,22,23,24,25)
InChIKeyDQSZKSDXYCAGFX-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.39
Rot. Bonds4

About 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine

2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 130230700) has the molecular formula C15H14F3N7O2S and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

Compound Name2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine
PubChem CID130230700
Molecular FormulaC15H14F3N7O2S
Molecular Weight413.39 g/mol
Exact Mass413.09
IUPAC Name2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc(CN)c(N)c2)c1-c1nn[nH]n1
InChIInChI=1S/C15H14F3N7O2S/c1-28(26,27)13-9(15(16,17)18)3-2-8(12(13)14-22-24-25-23-14)7-4-10(20)11(5-19)21-6-7/h2-4,6H,5,19-20H2,1H3,(H,22,23,24,25)
InChIKeyDQSZKSDXYCAGFX-UHFFFAOYSA-N
XLogP1.39
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine?
The IUPAC name of 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine (CID 130230700) is 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine.
What is the SMILES notation for 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine?
The canonical SMILES for 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine is CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc(CN)c(N)c2)c1-c1nn[nH]n1.
What is the InChIKey of 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine?
The InChIKey is DQSZKSDXYCAGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7O2S/c1-28(26,27)13-9(15(16,17)18)3-2-8(12(13)14-22-24-25-23-14)7-4-10(20)11(5-19)21-6-7/h2-4,6H,5,19-20H2,1H3,(H,22,23,24,25).
What are the key properties of 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine?
2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine has a molecular weight of 413.39 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine is sourced from PubChem (CID 130230700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).