1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

C22H30FN5O — CID 25389041

IUPAC1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C22H30FN5O/c1-14(2)25-22(29)24-12-18-10-16-8-9-28(18)13-19(16)21-11-20(26-27(21)3)15-4-6-17(23)7-5-15/h4-7,11,14,16,18-19H,8-10,12-13H2,1-3H3,(H2,24,25,29)/t16-,18+,19-/m0/s1
InChIKeyUOJAFAZGXXNPCF-UHOSZYNNSA-N
MW399.51 g/mol
LogP3.11
Rot. Bonds5

About 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 25389041) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID25389041
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C22H30FN5O/c1-14(2)25-22(29)24-12-18-10-16-8-9-28(18)13-19(16)21-11-20(26-27(21)3)15-4-6-17(23)7-5-15/h4-7,11,14,16,18-19H,8-10,12-13H2,1-3H3,(H2,24,25,29)/t16-,18+,19-/m0/s1
InChIKeyUOJAFAZGXXNPCF-UHOSZYNNSA-N
XLogP3.11
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 25389041) is 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C.
What is the InChIKey of 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is UOJAFAZGXXNPCF-UHOSZYNNSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-14(2)25-22(29)24-12-18-10-16-8-9-28(18)13-19(16)21-11-20(26-27(21)3)15-4-6-17(23)7-5-15/h4-7,11,14,16,18-19H,8-10,12-13H2,1-3H3,(H2,24,25,29)/t16-,18+,19-/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 399.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 25389041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).