(3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone

C19H20F2N4O3 — CID 154994546

IUPAC(3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone
SMILESCN1Cc2cc(N3COc4cc(C(=O)N5CCC(F)(F)C5)ccc43)[nH]c2C1O
InChIInChI=1S/C19H20F2N4O3/c1-23-8-12-7-15(22-16(12)18(23)27)25-10-28-14-6-11(2-3-13(14)25)17(26)24-5-4-19(20,21)9-24/h2-3,6-7,18,22,27H,4-5,8-10H2,1H3
InChIKeyYRNHFQSFHIWADX-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.42
Rot. Bonds2

About (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone (PubChem CID 154994546) has the molecular formula C19H20F2N4O3 and a molecular weight of 390.39 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone
PubChem CID154994546
Molecular FormulaC19H20F2N4O3
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone
SMILESCN1Cc2cc(N3COc4cc(C(=O)N5CCC(F)(F)C5)ccc43)[nH]c2C1O
InChIInChI=1S/C19H20F2N4O3/c1-23-8-12-7-15(22-16(12)18(23)27)25-10-28-14-6-11(2-3-13(14)25)17(26)24-5-4-19(20,21)9-24/h2-3,6-7,18,22,27H,4-5,8-10H2,1H3
InChIKeyYRNHFQSFHIWADX-UHFFFAOYSA-N
XLogP2.42
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone (CID 154994546) is (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone is CN1Cc2cc(N3COc4cc(C(=O)N5CCC(F)(F)C5)ccc43)[nH]c2C1O.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone?
The InChIKey is YRNHFQSFHIWADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3/c1-23-8-12-7-15(22-16(12)18(23)27)25-10-28-14-6-11(2-3-13(14)25)17(26)24-5-4-19(20,21)9-24/h2-3,6-7,18,22,27H,4-5,8-10H2,1H3.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone has a molecular weight of 390.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone is sourced from PubChem (CID 154994546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).