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

C17H18F3N7O2S — CID 122694414

IUPAC2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(CCc2cnc(CN)c(N)c2)c1-c1nn[nH]n1
InChIInChI=1S/C17H18F3N7O2S/c1-30(28,29)15-11(17(18,19)20)5-4-10(14(15)16-24-26-27-25-16)3-2-9-6-12(22)13(7-21)23-8-9/h4-6,8H,2-3,7,21-22H2,1H3,(H,24,25,26,27)
InChIKeyPHNCYHDIWDDPOL-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.51
Rot. Bonds6

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

2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine (PubChem CID 122694414) has the molecular formula C17H18F3N7O2S and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine.

Molecular Properties

Compound Name2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine
PubChem CID122694414
Molecular FormulaC17H18F3N7O2S
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(CCc2cnc(CN)c(N)c2)c1-c1nn[nH]n1
InChIInChI=1S/C17H18F3N7O2S/c1-30(28,29)15-11(17(18,19)20)5-4-10(14(15)16-24-26-27-25-16)3-2-9-6-12(22)13(7-21)23-8-9/h4-6,8H,2-3,7,21-22H2,1H3,(H,24,25,26,27)
InChIKeyPHNCYHDIWDDPOL-UHFFFAOYSA-N
XLogP1.51
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine?
The IUPAC name of 2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine (CID 122694414) is 2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine.
What is the SMILES notation for 2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine?
The canonical SMILES for 2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine is CS(=O)(=O)c1c(C(F)(F)F)ccc(CCc2cnc(CN)c(N)c2)c1-c1nn[nH]n1.
What is the InChIKey of 2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine?
The InChIKey is PHNCYHDIWDDPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O2S/c1-30(28,29)15-11(17(18,19)20)5-4-10(14(15)16-24-26-27-25-16)3-2-9-6-12(22)13(7-21)23-8-9/h4-6,8H,2-3,7,21-22H2,1H3,(H,24,25,26,27).
What are the key properties of 2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine?
2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine has a molecular weight of 441.44 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine is sourced from PubChem (CID 122694414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).