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

C21H28FN5O — CID 25389038

IUPAC1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C21H28FN5O/c1-3-23-21(28)24-12-17-10-15-8-9-27(17)13-18(15)20-11-19(25-26(20)2)14-4-6-16(22)7-5-14/h4-7,11,15,17-18H,3,8-10,12-13H2,1-2H3,(H2,23,24,28)/t15-,17+,18-/m0/s1
InChIKeyQQNNHZRNCAOQPF-JQHSSLGASA-N
MW385.49 g/mol
LogP2.72
Rot. Bonds5

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

1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 25389038) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID25389038
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C21H28FN5O/c1-3-23-21(28)24-12-17-10-15-8-9-27(17)13-18(15)20-11-19(25-26(20)2)14-4-6-16(22)7-5-14/h4-7,11,15,17-18H,3,8-10,12-13H2,1-2H3,(H2,23,24,28)/t15-,17+,18-/m0/s1
InChIKeyQQNNHZRNCAOQPF-JQHSSLGASA-N
XLogP2.72
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
CID 44589665
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522
N-[1-(3-phenylpyrazol-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 118514528
N-[2-(3-phenylpyrazol-1-yl)ethyl]piperidine-1-carboxamide
CID 118524339
6-cyclopropyl-3-(4-fluorophenyl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151334752
6-cyclopropyl-3-(2,4-difluorophenyl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 152001053
(2R)-4-(3-fluoro-4-pyridinyl)-2-methyl-N-[(1R)-1-pyrazolo[1,5-a]pyridin-4-ylethyl]piperazine-1-carboxamide
CID 155749655
[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 40780116
(3R)-3-fluoro-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155514780
N-[2-[3-(3-fluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155518732
(3R)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155523602
N-[2-[3-(2-methylphenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155527416

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 25389038) is 1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C.
What is the InChIKey of 1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is QQNNHZRNCAOQPF-JQHSSLGASA-N. The full InChI is InChI=1S/C21H28FN5O/c1-3-23-21(28)24-12-17-10-15-8-9-27(17)13-18(15)20-11-19(25-26(20)2)14-4-6-16(22)7-5-14/h4-7,11,15,17-18H,3,8-10,12-13H2,1-2H3,(H2,23,24,28)/t15-,17+,18-/m0/s1.
What are the key properties of 1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 385.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 25389038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).