[(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone

C22H22FN5O3 — CID 90412303

IUPAC[(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone
SMILESCc1coc(-c2ccc(C)nc2C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ncc(F)cn2)C3)n1
InChIInChI=1S/C22H22FN5O3/c1-12-3-5-17(20-27-13(2)10-30-20)19(26-12)21(29)28-16-4-6-18(28)14(7-16)11-31-22-24-8-15(23)9-25-22/h3,5,8-10,14,16,18H,4,6-7,11H2,1-2H3/t14-,16+,18-/m0/s1
InChIKeyZDCHAZLSYURFPU-LESCRADOSA-N
MW423.45 g/mol
LogP3.35
Rot. Bonds5

About [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone

[(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone (PubChem CID 90412303) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone
PubChem CID90412303
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name[(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone
SMILESCc1coc(-c2ccc(C)nc2C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ncc(F)cn2)C3)n1
InChIInChI=1S/C22H22FN5O3/c1-12-3-5-17(20-27-13(2)10-30-20)19(26-12)21(29)28-16-4-6-18(28)14(7-16)11-31-22-24-8-15(23)9-25-22/h3,5,8-10,14,16,18H,4,6-7,11H2,1-2H3/t14-,16+,18-/m0/s1
InChIKeyZDCHAZLSYURFPU-LESCRADOSA-N
XLogP3.35
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone (CID 90412303) is [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone is Cc1coc(-c2ccc(C)nc2C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ncc(F)cn2)C3)n1.
What is the InChIKey of [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is ZDCHAZLSYURFPU-LESCRADOSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-12-3-5-17(20-27-13(2)10-30-20)19(26-12)21(29)28-16-4-6-18(28)14(7-16)11-31-22-24-8-15(23)9-25-22/h3,5,8-10,14,16,18H,4,6-7,11H2,1-2H3/t14-,16+,18-/m0/s1.
What are the key properties of [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone?
[(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 423.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 90412303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).