6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile

C22H22F3N7O3 — CID 175891315

IUPAC6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
SMILESCOc1cn2c([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)nnc2cc1C#N
InChIInChI=1S/C22H22F3N7O3/c1-33-17-9-32-18(6-13(17)7-26)30-31-19(32)12-3-2-4-14(5-12)28-21-27-8-16(22(23,24)25)20(29-21)35-15-10-34-11-15/h6,8-9,12,14-15H,2-5,10-11H2,1H3,(H,27,28,29)/t12-,14+/m0/s1
InChIKeyYYHCDKSEKNUMLF-GXTWGEPZSA-N
MW489.46 g/mol
LogP3.33
Rot. Bonds6

About 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile

6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (PubChem CID 175891315) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
PubChem CID175891315
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
SMILESCOc1cn2c([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)nnc2cc1C#N
InChIInChI=1S/C22H22F3N7O3/c1-33-17-9-32-18(6-13(17)7-26)30-31-19(32)12-3-2-4-14(5-12)28-21-27-8-16(22(23,24)25)20(29-21)35-15-10-34-11-15/h6,8-9,12,14-15H,2-5,10-11H2,1H3,(H,27,28,29)/t12-,14+/m0/s1
InChIKeyYYHCDKSEKNUMLF-GXTWGEPZSA-N
XLogP3.33
TPSA119.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The IUPAC name of 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (CID 175891315) is 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.
What is the SMILES notation for 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The canonical SMILES for 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is COc1cn2c([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)nnc2cc1C#N.
What is the InChIKey of 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The InChIKey is YYHCDKSEKNUMLF-GXTWGEPZSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-33-17-9-32-18(6-13(17)7-26)30-31-19(32)12-3-2-4-14(5-12)28-21-27-8-16(22(23,24)25)20(29-21)35-15-10-34-11-15/h6,8-9,12,14-15H,2-5,10-11H2,1H3,(H,27,28,29)/t12-,14+/m0/s1.
What are the key properties of 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile has a molecular weight of 489.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is sourced from PubChem (CID 175891315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).