[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea

C21H25ClFN5O4 — CID 121416344

IUPAC[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
SMILESCCn1ncc2cc(Cl)nc(CC(O)COC[C@@H](NC(N)=O)c3ccc(OC)c(F)c3)c21
InChIInChI=1S/C21H25ClFN5O4/c1-3-28-20-13(9-25-28)7-19(22)26-16(20)8-14(29)10-32-11-17(27-21(24)30)12-4-5-18(31-2)15(23)6-12/h4-7,9,14,17,29H,3,8,10-11H2,1-2H3,(H3,24,27,30)/t14?,17-/m1/s1
InChIKeyMWYOHVWZAGYZMA-FBMWCMRBSA-N
MW465.91 g/mol
LogP2.58
Rot. Bonds10

About [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea

[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea (PubChem CID 121416344) has the molecular formula C21H25ClFN5O4 and a molecular weight of 465.91 g/mol. Its IUPAC name is [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
PubChem CID121416344
Molecular FormulaC21H25ClFN5O4
Molecular Weight465.91 g/mol
Exact Mass465.16
IUPAC Name[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
SMILESCCn1ncc2cc(Cl)nc(CC(O)COC[C@@H](NC(N)=O)c3ccc(OC)c(F)c3)c21
InChIInChI=1S/C21H25ClFN5O4/c1-3-28-20-13(9-25-28)7-19(22)26-16(20)8-14(29)10-32-11-17(27-21(24)30)12-4-5-18(31-2)15(23)6-12/h4-7,9,14,17,29H,3,8,10-11H2,1-2H3,(H3,24,27,30)/t14?,17-/m1/s1
InChIKeyMWYOHVWZAGYZMA-FBMWCMRBSA-N
XLogP2.58
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea?
The IUPAC name of [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea (CID 121416344) is [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea?
The canonical SMILES for [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea is CCn1ncc2cc(Cl)nc(CC(O)COC[C@@H](NC(N)=O)c3ccc(OC)c(F)c3)c21.
What is the InChIKey of [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea?
The InChIKey is MWYOHVWZAGYZMA-FBMWCMRBSA-N. The full InChI is InChI=1S/C21H25ClFN5O4/c1-3-28-20-13(9-25-28)7-19(22)26-16(20)8-14(29)10-32-11-17(27-21(24)30)12-4-5-18(31-2)15(23)6-12/h4-7,9,14,17,29H,3,8,10-11H2,1-2H3,(H3,24,27,30)/t14?,17-/m1/s1.
What are the key properties of [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea?
[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea has a molecular weight of 465.91 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 121416344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).