[(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C25H25FN4O2 — CID 142536147

IUPAC[(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CC(C3)[C@H](C)[C@@H]2COc2ccc(F)cc2)n1
InChIInChI=1S/C25H25FN4O2/c1-15-4-9-21(24-27-10-3-11-28-24)23(29-15)25(31)30-19-12-17(13-19)16(2)22(30)14-32-20-7-5-18(26)6-8-20/h3-11,16-17,19,22H,12-14H2,1-2H3/t16-,17?,19?,22-/m0/s1
InChIKeyMPIPRURYZBEAQW-NRBRWOBXSA-N
MW432.50 g/mol
LogP4.30
Rot. Bonds5

About [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 142536147) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID142536147
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name[(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CC(C3)[C@H](C)[C@@H]2COc2ccc(F)cc2)n1
InChIInChI=1S/C25H25FN4O2/c1-15-4-9-21(24-27-10-3-11-28-24)23(29-15)25(31)30-19-12-17(13-19)16(2)22(30)14-32-20-7-5-18(26)6-8-20/h3-11,16-17,19,22H,12-14H2,1-2H3/t16-,17?,19?,22-/m0/s1
InChIKeyMPIPRURYZBEAQW-NRBRWOBXSA-N
XLogP4.30
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-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 [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 142536147) is [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C3CC(C3)[C@H](C)[C@@H]2COc2ccc(F)cc2)n1.
What is the InChIKey of [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is MPIPRURYZBEAQW-NRBRWOBXSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-15-4-9-21(24-27-10-3-11-28-24)23(29-15)25(31)30-19-12-17(13-19)16(2)22(30)14-32-20-7-5-18(26)6-8-20/h3-11,16-17,19,22H,12-14H2,1-2H3/t16-,17?,19?,22-/m0/s1.
What are the key properties of [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 432.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 142536147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).