6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one

C22H19F2N3O3 — CID 123666945

IUPAC6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
SMILESO=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(F)(F)C3)cc12
InChIInChI=1S/C22H19F2N3O3/c23-22(24)5-7-26(13-22)8-9-29-16-3-4-20-17(11-16)19(28)12-21(30-20)18-10-15-2-1-6-27(15)14-25-18/h1-4,6,10-12,14H,5,7-9,13H2
InChIKeyRNVBKOUTRKWCRZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.83
Rot. Bonds5

About 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one

6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one (PubChem CID 123666945) has the molecular formula C22H19F2N3O3 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one.

Molecular Properties

Compound Name6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
PubChem CID123666945
Molecular FormulaC22H19F2N3O3
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
SMILESO=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(F)(F)C3)cc12
InChIInChI=1S/C22H19F2N3O3/c23-22(24)5-7-26(13-22)8-9-29-16-3-4-20-17(11-16)19(28)12-21(30-20)18-10-15-2-1-6-27(15)14-25-18/h1-4,6,10-12,14H,5,7-9,13H2
InChIKeyRNVBKOUTRKWCRZ-UHFFFAOYSA-N
XLogP3.83
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one?
The IUPAC name of 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one (CID 123666945) is 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one.
What is the SMILES notation for 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one?
The canonical SMILES for 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one is O=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(F)(F)C3)cc12.
What is the InChIKey of 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one?
The InChIKey is RNVBKOUTRKWCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c23-22(24)5-7-26(13-22)8-9-29-16-3-4-20-17(11-16)19(28)12-21(30-20)18-10-15-2-1-6-27(15)14-25-18/h1-4,6,10-12,14H,5,7-9,13H2.
What are the key properties of 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one?
6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one has a molecular weight of 411.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one is sourced from PubChem (CID 123666945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).