4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

C26H29FN4O — CID 174228771

IUPAC4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2ccc(-c3ccnc(C(C)(C)C)c3)c(F)c2)C1=O
InChIInChI=1S/C26H29FN4O/c1-6-31-15-21-20(25(31)32)10-12-29-24(21)30-16(2)17-7-8-19(22(27)13-17)18-9-11-28-23(14-18)26(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,29,30)
InChIKeyMAOFGSCFHZGSEQ-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.73
Rot. Bonds5

About 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 174228771) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID174228771
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2ccc(-c3ccnc(C(C)(C)C)c3)c(F)c2)C1=O
InChIInChI=1S/C26H29FN4O/c1-6-31-15-21-20(25(31)32)10-12-29-24(21)30-16(2)17-7-8-19(22(27)13-17)18-9-11-28-23(14-18)26(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,29,30)
InChIKeyMAOFGSCFHZGSEQ-UHFFFAOYSA-N
XLogP5.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (CID 174228771) is 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is CCN1Cc2c(ccnc2NC(C)c2ccc(-c3ccnc(C(C)(C)C)c3)c(F)c2)C1=O.
What is the InChIKey of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is MAOFGSCFHZGSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-6-31-15-21-20(25(31)32)10-12-29-24(21)30-16(2)17-7-8-19(22(27)13-17)18-9-11-28-23(14-18)26(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,29,30).
What are the key properties of 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 432.54 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 174228771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).