[(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C24H21ClF3N5O2 — CID 118876652

IUPAC[(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ncc(C(F)(F)F)cc2Cl)C3)n1
InChIInChI=1S/C24H21ClF3N5O2/c1-13-3-5-16(21-29-7-2-8-30-21)20(32-13)23(34)33-12-14-4-6-18(33)19(9-14)35-22-17(25)10-15(11-31-22)24(26,27)28/h2-3,5,7-8,10-11,14,18-19H,4,6,9,12H2,1H3/t14-,18+,19-/m1/s1
InChIKeyLBUPKAOLZUXQQE-MDASCCDHSA-N
MW503.91 g/mol
LogP4.99
Rot. Bonds4

About [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 118876652) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID118876652
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name[(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ncc(C(F)(F)F)cc2Cl)C3)n1
InChIInChI=1S/C24H21ClF3N5O2/c1-13-3-5-16(21-29-7-2-8-30-21)20(32-13)23(34)33-12-14-4-6-18(33)19(9-14)35-22-17(25)10-15(11-31-22)24(26,27)28/h2-3,5,7-8,10-11,14,18-19H,4,6,9,12H2,1H3/t14-,18+,19-/m1/s1
InChIKeyLBUPKAOLZUXQQE-MDASCCDHSA-N
XLogP4.99
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.91
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 118876652) is [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ncc(C(F)(F)F)cc2Cl)C3)n1.
What is the InChIKey of [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is LBUPKAOLZUXQQE-MDASCCDHSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-13-3-5-16(21-29-7-2-8-30-21)20(32-13)23(34)33-12-14-4-6-18(33)19(9-14)35-22-17(25)10-15(11-31-22)24(26,27)28/h2-3,5,7-8,10-11,14,18-19H,4,6,9,12H2,1H3/t14-,18+,19-/m1/s1.
What are the key properties of [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 503.91 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 118876652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).