2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C23H18F3N3O3 — CID 155595447

IUPAC2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESO=C1c2ccnc(-c3ccccc3OCC(F)(F)F)c2CN1c1ccc(C2(O)CC2)cn1
InChIInChI=1S/C23H18F3N3O3/c24-23(25,26)13-32-18-4-2-1-3-16(18)20-17-12-29(21(30)15(17)7-10-27-20)19-6-5-14(11-28-19)22(31)8-9-22/h1-7,10-11,31H,8-9,12-13H2
InChIKeyITYBDILRGJBFTL-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.23
Rot. Bonds5

About 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155595447) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155595447
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESO=C1c2ccnc(-c3ccccc3OCC(F)(F)F)c2CN1c1ccc(C2(O)CC2)cn1
InChIInChI=1S/C23H18F3N3O3/c24-23(25,26)13-32-18-4-2-1-3-16(18)20-17-12-29(21(30)15(17)7-10-27-20)19-6-5-14(11-28-19)22(31)8-9-22/h1-7,10-11,31H,8-9,12-13H2
InChIKeyITYBDILRGJBFTL-UHFFFAOYSA-N
XLogP4.23
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155595447) is 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is O=C1c2ccnc(-c3ccccc3OCC(F)(F)F)c2CN1c1ccc(C2(O)CC2)cn1.
What is the InChIKey of 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is ITYBDILRGJBFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c24-23(25,26)13-32-18-4-2-1-3-16(18)20-17-12-29(21(30)15(17)7-10-27-20)19-6-5-14(11-28-19)22(31)8-9-22/h1-7,10-11,31H,8-9,12-13H2.
What are the key properties of 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 441.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155595447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).