2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone

C29H23F2N5O2 — CID 10006577

IUPAC2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1ncc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc21)N1CCOCC1
InChIInChI=1S/C29H23F2N5O2/c30-22-5-1-19(2-6-22)26-24-17-33-36(18-25(37)35-13-15-38-16-14-35)29(24)34-28(21-3-7-23(31)8-4-21)27(26)20-9-11-32-12-10-20/h1-12,17H,13-16,18H2
InChIKeyJBRDAOHAHCWDIL-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.96
Rot. Bonds5

About 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone

2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 10006577) has the molecular formula C29H23F2N5O2 and a molecular weight of 511.53 g/mol. Its IUPAC name is 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone
PubChem CID10006577
Molecular FormulaC29H23F2N5O2
Molecular Weight511.53 g/mol
Exact Mass511.18
IUPAC Name2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1ncc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc21)N1CCOCC1
InChIInChI=1S/C29H23F2N5O2/c30-22-5-1-19(2-6-22)26-24-17-33-36(18-25(37)35-13-15-38-16-14-35)29(24)34-28(21-3-7-23(31)8-4-21)27(26)20-9-11-32-12-10-20/h1-12,17H,13-16,18H2
InChIKeyJBRDAOHAHCWDIL-UHFFFAOYSA-N
XLogP4.96
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone (CID 10006577) is 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone is O=C(Cn1ncc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc21)N1CCOCC1.
What is the InChIKey of 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is JBRDAOHAHCWDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O2/c30-22-5-1-19(2-6-22)26-24-17-33-36(18-25(37)35-13-15-38-16-14-35)29(24)34-28(21-3-7-23(31)8-4-21)27(26)20-9-11-32-12-10-20/h1-12,17H,13-16,18H2.
What are the key properties of 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone?
2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 511.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 10006577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).