2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one

C23H20F4N4O — CID 174229166

IUPAC2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2ccc(-c3ccnc(C(F)(F)F)c3)c(F)c2)C1=O
InChIInChI=1S/C23H20F4N4O/c1-3-31-12-18-17(22(31)32)7-9-29-21(18)30-13(2)14-4-5-16(19(24)10-14)15-6-8-28-20(11-15)23(25,26)27/h4-11,13H,3,12H2,1-2H3,(H,29,30)
InChIKeyBYDKQNIPYVOHAL-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.45
Rot. Bonds5

About 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one

2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 174229166) has the molecular formula C23H20F4N4O and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID174229166
Molecular FormulaC23H20F4N4O
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Name2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2ccc(-c3ccnc(C(F)(F)F)c3)c(F)c2)C1=O
InChIInChI=1S/C23H20F4N4O/c1-3-31-12-18-17(22(31)32)7-9-29-21(18)30-13(2)14-4-5-16(19(24)10-14)15-6-8-28-20(11-15)23(25,26)27/h4-11,13H,3,12H2,1-2H3,(H,29,30)
InChIKeyBYDKQNIPYVOHAL-UHFFFAOYSA-N
XLogP5.45
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 174229166) is 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one is CCN1Cc2c(ccnc2NC(C)c2ccc(-c3ccnc(C(F)(F)F)c3)c(F)c2)C1=O.
What is the InChIKey of 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is BYDKQNIPYVOHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O/c1-3-31-12-18-17(22(31)32)7-9-29-21(18)30-13(2)14-4-5-16(19(24)10-14)15-6-8-28-20(11-15)23(25,26)27/h4-11,13H,3,12H2,1-2H3,(H,29,30).
What are the key properties of 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 444.43 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 174229166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).