[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone

C26H27FN4O2 — CID 166003531

IUPAC[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone
SMILESCc1cnc(-c2ccc(C)nc2C(=O)N2C3CC(C3)[C@@H](C)C2COc2ccc(F)cc2)nc1
InChIInChI=1S/C26H27FN4O2/c1-15-12-28-25(29-13-15)22-9-4-16(2)30-24(22)26(32)31-20-10-18(11-20)17(3)23(31)14-33-21-7-5-19(27)6-8-21/h4-9,12-13,17-18,20,23H,10-11,14H2,1-3H3/t17-,18?,20?,23?/m1/s1
InChIKeyYPHXSPAVMMEFRO-HLSAPLLXSA-N
MW446.53 g/mol
LogP4.61
Rot. Bonds5

About [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone

[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone (PubChem CID 166003531) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone
PubChem CID166003531
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone
SMILESCc1cnc(-c2ccc(C)nc2C(=O)N2C3CC(C3)[C@@H](C)C2COc2ccc(F)cc2)nc1
InChIInChI=1S/C26H27FN4O2/c1-15-12-28-25(29-13-15)22-9-4-16(2)30-24(22)26(32)31-20-10-18(11-20)17(3)23(31)14-33-21-7-5-19(27)6-8-21/h4-9,12-13,17-18,20,23H,10-11,14H2,1-3H3/t17-,18?,20?,23?/m1/s1
InChIKeyYPHXSPAVMMEFRO-HLSAPLLXSA-N
XLogP4.61
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone with MolForge

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Related Compounds

Filorexant
CID 25128145
Dora-22
CID 25126515
p-(18F)MPPF
CID 5352127
(6-methyl-3-propoxypyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218797
(3-ethoxy-6-methylpyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218798
Pyrimidine-4-carboxamide, 81
CID 44520954
Pyrimidine-4-carboxamide, 82
CID 44520967
3-(2-Isobutoxybenzyl)-9-(pyrimidin-4-ylcarbonyl)-3,9-diazaspiro[5.5]undecane
CID 44598769
2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 71526207
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411327
[(2R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 134141417
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 59396033

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone (CID 166003531) is [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone is Cc1cnc(-c2ccc(C)nc2C(=O)N2C3CC(C3)[C@@H](C)C2COc2ccc(F)cc2)nc1.
What is the InChIKey of [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone?
The InChIKey is YPHXSPAVMMEFRO-HLSAPLLXSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-15-12-28-25(29-13-15)22-9-4-16(2)30-24(22)26(32)31-20-10-18(11-20)17(3)23(31)14-33-21-7-5-19(27)6-8-21/h4-9,12-13,17-18,20,23H,10-11,14H2,1-3H3/t17-,18?,20?,23?/m1/s1.
What are the key properties of [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone?
[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone has a molecular weight of 446.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 166003531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).