1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol

C20H24ClFN4O3 — CID 121416275

IUPAC1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
SMILESCCn1ncc2cc(Cl)nc(CC(O)COC[C@@H](N)c3ccc(OC)c(F)c3)c21
InChIInChI=1S/C20H24ClFN4O3/c1-3-26-20-13(9-24-26)7-19(21)25-17(20)8-14(27)10-29-11-16(23)12-4-5-18(28-2)15(22)6-12/h4-7,9,14,16,27H,3,8,10-11,23H2,1-2H3/t14?,16-/m1/s1
InChIKeyLZBSNGAMPYTLET-BZSJEYESSA-N
MW422.89 g/mol
LogP2.87
Rot. Bonds9

About 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol

1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol (PubChem CID 121416275) has the molecular formula C20H24ClFN4O3 and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
PubChem CID121416275
Molecular FormulaC20H24ClFN4O3
Molecular Weight422.89 g/mol
Exact Mass422.15
IUPAC Name1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
SMILESCCn1ncc2cc(Cl)nc(CC(O)COC[C@@H](N)c3ccc(OC)c(F)c3)c21
InChIInChI=1S/C20H24ClFN4O3/c1-3-26-20-13(9-24-26)7-19(21)25-17(20)8-14(27)10-29-11-16(23)12-4-5-18(28-2)15(22)6-12/h4-7,9,14,16,27H,3,8,10-11,23H2,1-2H3/t14?,16-/m1/s1
InChIKeyLZBSNGAMPYTLET-BZSJEYESSA-N
XLogP2.87
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.87
H-Bond Donors ≤ 52
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 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol?
The IUPAC name of 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol (CID 121416275) is 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol.
What is the SMILES notation for 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol?
The canonical SMILES for 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol is CCn1ncc2cc(Cl)nc(CC(O)COC[C@@H](N)c3ccc(OC)c(F)c3)c21.
What is the InChIKey of 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol?
The InChIKey is LZBSNGAMPYTLET-BZSJEYESSA-N. The full InChI is InChI=1S/C20H24ClFN4O3/c1-3-26-20-13(9-24-26)7-19(21)25-17(20)8-14(27)10-29-11-16(23)12-4-5-18(28-2)15(22)6-12/h4-7,9,14,16,27H,3,8,10-11,23H2,1-2H3/t14?,16-/m1/s1.
What are the key properties of 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol?
1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol has a molecular weight of 422.89 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol is sourced from PubChem (CID 121416275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).