3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea

C18H20FN5O — CID 150693575

IUPAC3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea
SMILES[2H]C([2H])([2H])N(C(=O)Nc1ccc(F)c(-n2cc3cc(C(C)C)cnc3n2)c1)C([2H])([2H])[2H]
InChIInChI=1S/C18H20FN5O/c1-11(2)12-7-13-10-24(22-17(13)20-9-12)16-8-14(5-6-15(16)19)21-18(25)23(3)4/h5-11H,1-4H3,(H,21,25)/i3D3,4D3
InChIKeyJKJWKKIVIDMPCV-LIJFRPJRSA-N
MW347.43 g/mol
LogP3.78
Rot. Bonds5

About 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea

3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea (PubChem CID 150693575) has the molecular formula C18H20FN5O and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea.

Molecular Properties

Compound Name3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea
PubChem CID150693575
Molecular FormulaC18H20FN5O
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea
SMILES[2H]C([2H])([2H])N(C(=O)Nc1ccc(F)c(-n2cc3cc(C(C)C)cnc3n2)c1)C([2H])([2H])[2H]
InChIInChI=1S/C18H20FN5O/c1-11(2)12-7-13-10-24(22-17(13)20-9-12)16-8-14(5-6-15(16)19)21-18(25)23(3)4/h5-11H,1-4H3,(H,21,25)/i3D3,4D3
InChIKeyJKJWKKIVIDMPCV-LIJFRPJRSA-N
XLogP3.78
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 142487172
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 142487155
5-fluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 137352918
3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 137353120
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyrazine-2-carboxamide
CID 137353259
2,2-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]cyclopropane-1-carboxamide
CID 142487091
2-cyclobutyl-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]acetamide
CID 142486961
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 164812160
methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate
CID 146465785
N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 151607421
propan-2-yl N-[2-(2-fluoro-5-formamidophenyl)pyrazolo[3,4-b]pyridin-5-yl]carbamate
CID 167133669
N-[4-fluoro-3-[5-(2-methylpropyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 137352878

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea?
The IUPAC name of 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea (CID 150693575) is 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea.
What is the SMILES notation for 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea?
The canonical SMILES for 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea is [2H]C([2H])([2H])N(C(=O)Nc1ccc(F)c(-n2cc3cc(C(C)C)cnc3n2)c1)C([2H])([2H])[2H].
What is the InChIKey of 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea?
The InChIKey is JKJWKKIVIDMPCV-LIJFRPJRSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-11(2)12-7-13-10-24(22-17(13)20-9-12)16-8-14(5-6-15(16)19)21-18(25)23(3)4/h5-11H,1-4H3,(H,21,25)/i3D3,4D3.
What are the key properties of 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea?
3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea has a molecular weight of 347.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea is sourced from PubChem (CID 150693575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).