[3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C18H14BrF2N3O3 — CID 25011843

IUPAC[3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1oc2ccncc2c1Nc1cc(F)c(Br)cc1F)N1CC[C@@H](O)C1
InChIInChI=1S/C18H14BrF2N3O3/c19-11-5-13(21)14(6-12(11)20)23-16-10-7-22-3-1-15(10)27-17(16)18(26)24-4-2-9(25)8-24/h1,3,5-7,9,23,25H,2,4,8H2/t9-/m1/s1
InChIKeyVAZNABCOZBTSLO-SECBINFHSA-N
MW438.23 g/mol
LogP3.82
Rot. Bonds3

About [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 25011843) has the molecular formula C18H14BrF2N3O3 and a molecular weight of 438.23 g/mol. Its IUPAC name is [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID25011843
Molecular FormulaC18H14BrF2N3O3
Molecular Weight438.23 g/mol
Exact Mass437.02
IUPAC Name[3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1oc2ccncc2c1Nc1cc(F)c(Br)cc1F)N1CC[C@@H](O)C1
InChIInChI=1S/C18H14BrF2N3O3/c19-11-5-13(21)14(6-12(11)20)23-16-10-7-22-3-1-15(10)27-17(16)18(26)24-4-2-9(25)8-24/h1,3,5-7,9,23,25H,2,4,8H2/t9-/m1/s1
InChIKeyVAZNABCOZBTSLO-SECBINFHSA-N
XLogP3.82
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 25011843) is [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1oc2ccncc2c1Nc1cc(F)c(Br)cc1F)N1CC[C@@H](O)C1.
What is the InChIKey of [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is VAZNABCOZBTSLO-SECBINFHSA-N. The full InChI is InChI=1S/C18H14BrF2N3O3/c19-11-5-13(21)14(6-12(11)20)23-16-10-7-22-3-1-15(10)27-17(16)18(26)24-4-2-9(25)8-24/h1,3,5-7,9,23,25H,2,4,8H2/t9-/m1/s1.
What are the key properties of [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 438.23 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2,5-difluoroanilino)furo[3,2-c]pyridin-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 25011843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).