(2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol

C17H17F3N6O2 — CID 118271467

IUPAC(2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C[C@@H](O)CO)nn2)c1
InChIInChI=1S/C17H17F3N6O2/c1-10-4-13(14-8-26(25-24-14)7-12(28)9-27)22-16(5-10)23-15-6-11(2-3-21-15)17(18,19)20/h2-6,8,12,27-28H,7,9H2,1H3,(H,21,22,23)/t12-/m1/s1
InChIKeyFOHCKPMDTADMMJ-GFCCVEGCSA-N
MW394.36 g/mol
LogP2.16
Rot. Bonds6

About (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol

(2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol (PubChem CID 118271467) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol
PubChem CID118271467
Molecular FormulaC17H17F3N6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Name(2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C[C@@H](O)CO)nn2)c1
InChIInChI=1S/C17H17F3N6O2/c1-10-4-13(14-8-26(25-24-14)7-12(28)9-27)22-16(5-10)23-15-6-11(2-3-21-15)17(18,19)20/h2-6,8,12,27-28H,7,9H2,1H3,(H,21,22,23)/t12-/m1/s1
InChIKeyFOHCKPMDTADMMJ-GFCCVEGCSA-N
XLogP2.16
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol (CID 118271467) is (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C[C@@H](O)CO)nn2)c1.
What is the InChIKey of (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol?
The InChIKey is FOHCKPMDTADMMJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17F3N6O2/c1-10-4-13(14-8-26(25-24-14)7-12(28)9-27)22-16(5-10)23-15-6-11(2-3-21-15)17(18,19)20/h2-6,8,12,27-28H,7,9H2,1H3,(H,21,22,23)/t12-/m1/s1.
What are the key properties of (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol has a molecular weight of 394.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 118271467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).