[2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol

C17H17F3N6O3S — CID 122694396

IUPAC[2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(CCc2cnc(N)c(CO)c2)c1-c1nn[nH]n1
InChIInChI=1S/C17H17F3N6O3S/c1-30(28,29)14-12(17(18,19)20)5-4-10(13(14)16-23-25-26-24-16)3-2-9-6-11(8-27)15(21)22-7-9/h4-7,27H,2-3,8H2,1H3,(H2,21,22)(H,23,24,25,26)
InChIKeyQWEFEKVRKHVNAU-UHFFFAOYSA-N
MW442.42 g/mol
LogP1.54
Rot. Bonds6

About [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol

[2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol (PubChem CID 122694396) has the molecular formula C17H17F3N6O3S and a molecular weight of 442.42 g/mol. Its IUPAC name is [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol
PubChem CID122694396
Molecular FormulaC17H17F3N6O3S
Molecular Weight442.42 g/mol
Exact Mass442.10
IUPAC Name[2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(CCc2cnc(N)c(CO)c2)c1-c1nn[nH]n1
InChIInChI=1S/C17H17F3N6O3S/c1-30(28,29)14-12(17(18,19)20)5-4-10(13(14)16-23-25-26-24-16)3-2-9-6-11(8-27)15(21)22-7-9/h4-7,27H,2-3,8H2,1H3,(H2,21,22)(H,23,24,25,26)
InChIKeyQWEFEKVRKHVNAU-UHFFFAOYSA-N
XLogP1.54
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol?
The IUPAC name of [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol (CID 122694396) is [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol.
What is the SMILES notation for [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol?
The canonical SMILES for [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol is CS(=O)(=O)c1c(C(F)(F)F)ccc(CCc2cnc(N)c(CO)c2)c1-c1nn[nH]n1.
What is the InChIKey of [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol?
The InChIKey is QWEFEKVRKHVNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O3S/c1-30(28,29)14-12(17(18,19)20)5-4-10(13(14)16-23-25-26-24-16)3-2-9-6-11(8-27)15(21)22-7-9/h4-7,27H,2-3,8H2,1H3,(H2,21,22)(H,23,24,25,26).
What are the key properties of [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol?
[2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol has a molecular weight of 442.42 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol is sourced from PubChem (CID 122694396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).