1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

C18H20FN5O — CID 47040134

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NCCc3ccc(F)cc3)cnc21
InChIInChI=1S/C18H20FN5O/c1-12(2)24-17-14(10-22-24)9-16(11-21-17)23-18(25)20-8-7-13-3-5-15(19)6-4-13/h3-6,9-12H,7-8H2,1-2H3,(H2,20,23,25)
InChIKeyXPAMTRIQAYZHEH-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (PubChem CID 47040134) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
PubChem CID47040134
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NCCc3ccc(F)cc3)cnc21
InChIInChI=1S/C18H20FN5O/c1-12(2)24-17-14(10-22-24)9-16(11-21-17)23-18(25)20-8-7-13-3-5-15(19)6-4-13/h3-6,9-12H,7-8H2,1-2H3,(H2,20,23,25)
InChIKeyXPAMTRIQAYZHEH-UHFFFAOYSA-N
XLogP3.52
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylbutyl)-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 51116464
1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040136
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 41466802
1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040119
1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040109
N-[(4-fluorophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-amine
CID 28683271
N-[3-[[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)carbamoylamino]methyl]phenyl]acetamide
CID 55741507
1-(4-fluorophenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 41466733
1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 55818891
1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 95575142
tert-butyl N-[3-oxo-3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]propyl]carbamate
CID 38714330
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 43616552

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (CID 47040134) is 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is CC(C)n1ncc2cc(NC(=O)NCCc3ccc(F)cc3)cnc21.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The InChIKey is XPAMTRIQAYZHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-12(2)24-17-14(10-22-24)9-16(11-21-17)23-18(25)20-8-7-13-3-5-15(19)6-4-13/h3-6,9-12H,7-8H2,1-2H3,(H2,20,23,25).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea has a molecular weight of 341.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is sourced from PubChem (CID 47040134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).