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

C25H28FN5O — CID 25389043

IUPAC1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1
InChIInChI=1S/C25H28FN5O/c1-30-24(14-23(29-30)17-7-9-19(26)10-8-17)22-16-31-12-11-18(22)13-21(31)15-27-25(32)28-20-5-3-2-4-6-20/h2-10,14,18,21-22H,11-13,15-16H2,1H3,(H2,27,28,32)/t18-,21+,22-/m0/s1
InChIKeyOETCHGQDPREMEN-BWAGFHJFSA-N
MW433.53 g/mol
LogP4.23
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-phenylurea

1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 25389043) has the molecular formula C25H28FN5O and a molecular weight of 433.53 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-phenylurea.

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-phenylurea
PubChem CID25389043
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1
InChIInChI=1S/C25H28FN5O/c1-30-24(14-23(29-30)17-7-9-19(26)10-8-17)22-16-31-12-11-18(22)13-21(31)15-27-25(32)28-20-5-3-2-4-6-20/h2-10,14,18,21-22H,11-13,15-16H2,1H3,(H2,27,28,32)/t18-,21+,22-/m0/s1
InChIKeyOETCHGQDPREMEN-BWAGFHJFSA-N
XLogP4.23
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-phenylurea?
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-phenylurea (CID 25389043) is 1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
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-phenylurea?
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-phenylurea is Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1.
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-phenylurea?
The InChIKey is OETCHGQDPREMEN-BWAGFHJFSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-30-24(14-23(29-30)17-7-9-19(26)10-8-17)22-16-31-12-11-18(22)13-21(31)15-27-25(32)28-20-5-3-2-4-6-20/h2-10,14,18,21-22H,11-13,15-16H2,1H3,(H2,27,28,32)/t18-,21+,22-/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-phenylurea?
1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 433.53 g/mol, XLogP of 4.23, 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-phenylurea is sourced from PubChem (CID 25389043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).