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

C24H22F3N5O2 — CID 175896473

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1cnc(C(=O)N2CC3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1
InChIInChI=1S/C24H22F3N5O2/c1-14-9-17(22-28-7-2-8-29-22)21(31-11-14)23(33)32-13-15-3-5-18(32)19(10-15)34-20-6-4-16(12-30-20)24(25,26)27/h2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3/t15?,18-,19+/m0/s1
InChIKeyDHZNZYXOCOZQTD-AOWWOYQVSA-N
MW469.47 g/mol
LogP4.33
Rot. Bonds4

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

(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 175896473) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID175896473
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1cnc(C(=O)N2CC3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1
InChIInChI=1S/C24H22F3N5O2/c1-14-9-17(22-28-7-2-8-29-22)21(31-11-14)23(33)32-13-15-3-5-18(32)19(10-15)34-20-6-4-16(12-30-20)24(25,26)27/h2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3/t15?,18-,19+/m0/s1
InChIKeyDHZNZYXOCOZQTD-AOWWOYQVSA-N
XLogP4.33
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 175896473) is (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1cnc(C(=O)N2CC3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1.
What is the InChIKey of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is DHZNZYXOCOZQTD-AOWWOYQVSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-14-9-17(22-28-7-2-8-29-22)21(31-11-14)23(33)32-13-15-3-5-18(32)19(10-15)34-20-6-4-16(12-30-20)24(25,26)27/h2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3/t15?,18-,19+/m0/s1.
What are the key properties of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 469.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 175896473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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