(3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone

C19H22F2N4O4 — CID 154994388

IUPAC(3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone
SMILESCCNC(O)c1ccc(N2COc3cc(C(=O)N4CCC(F)(F)C4)[nH]c32)cc1O
InChIInChI=1S/C19H22F2N4O4/c1-2-22-17(27)12-4-3-11(7-14(12)26)25-10-29-15-8-13(23-16(15)25)18(28)24-6-5-19(20,21)9-24/h3-4,7-8,17,22-23,26-27H,2,5-6,9-10H2,1H3
InChIKeyPAZWZMCKZQHTEG-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.29
Rot. Bonds5

About (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone (PubChem CID 154994388) has the molecular formula C19H22F2N4O4 and a molecular weight of 408.41 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone
PubChem CID154994388
Molecular FormulaC19H22F2N4O4
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone
SMILESCCNC(O)c1ccc(N2COc3cc(C(=O)N4CCC(F)(F)C4)[nH]c32)cc1O
InChIInChI=1S/C19H22F2N4O4/c1-2-22-17(27)12-4-3-11(7-14(12)26)25-10-29-15-8-13(23-16(15)25)18(28)24-6-5-19(20,21)9-24/h3-4,7-8,17,22-23,26-27H,2,5-6,9-10H2,1H3
InChIKeyPAZWZMCKZQHTEG-UHFFFAOYSA-N
XLogP2.29
TPSA101.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone (CID 154994388) is (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone is CCNC(O)c1ccc(N2COc3cc(C(=O)N4CCC(F)(F)C4)[nH]c32)cc1O.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone?
The InChIKey is PAZWZMCKZQHTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O4/c1-2-22-17(27)12-4-3-11(7-14(12)26)25-10-29-15-8-13(23-16(15)25)18(28)24-6-5-19(20,21)9-24/h3-4,7-8,17,22-23,26-27H,2,5-6,9-10H2,1H3.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone has a molecular weight of 408.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone is sourced from PubChem (CID 154994388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).