2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone

C24H26FN5O — CID 45226908

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCc1cnc(-n2ncc(C(=O)N3CC4CCC3C4)c2C(C)C)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN5O/c1-14(2)22-20(23(31)29-13-16-4-9-19(29)10-16)12-27-30(22)24-26-11-15(3)21(28-24)17-5-7-18(25)8-6-17/h5-8,11-12,14,16,19H,4,9-10,13H2,1-3H3
InChIKeyGAQDCNYQSRLYPJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.52
Rot. Bonds4

About 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone (PubChem CID 45226908) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
PubChem CID45226908
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCc1cnc(-n2ncc(C(=O)N3CC4CCC3C4)c2C(C)C)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN5O/c1-14(2)22-20(23(31)29-13-16-4-9-19(29)10-16)12-27-30(22)24-26-11-15(3)21(28-24)17-5-7-18(25)8-6-17/h5-8,11-12,14,16,19H,4,9-10,13H2,1-3H3
InChIKeyGAQDCNYQSRLYPJ-UHFFFAOYSA-N
XLogP4.52
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone (CID 45226908) is 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone is Cc1cnc(-n2ncc(C(=O)N3CC4CCC3C4)c2C(C)C)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?
The InChIKey is GAQDCNYQSRLYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-14(2)22-20(23(31)29-13-16-4-9-19(29)10-16)12-27-30(22)24-26-11-15(3)21(28-24)17-5-7-18(25)8-6-17/h5-8,11-12,14,16,19H,4,9-10,13H2,1-3H3.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?
2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone has a molecular weight of 419.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 45226908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).