3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

C15H11BrF2N2O2 — CID 4775877

IUPAC3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CNc1ccc(Br)cn1)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H11BrF2N2O2/c16-11-4-5-14(20-9-11)19-7-6-13(21)10-2-1-3-12(8-10)22-15(17)18/h1-9,15H,(H,19,20)
InChIKeyYDNRGNVYUUDZGB-UHFFFAOYSA-N
MW369.17 g/mol
LogP4.25
Rot. Bonds6

About 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 4775877) has the molecular formula C15H11BrF2N2O2 and a molecular weight of 369.17 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID4775877
Molecular FormulaC15H11BrF2N2O2
Molecular Weight369.17 g/mol
Exact Mass368.00
IUPAC Name3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CNc1ccc(Br)cn1)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H11BrF2N2O2/c16-11-4-5-14(20-9-11)19-7-6-13(21)10-2-1-3-12(8-10)22-15(17)18/h1-9,15H,(H,19,20)
InChIKeyYDNRGNVYUUDZGB-UHFFFAOYSA-N
XLogP4.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one
CID 871054
(E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 6211464
3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 5253519
N'-(4-bromobenzoyl)-3-(difluoromethoxy)benzohydrazide
CID 7945561
N-(5-bromo-4-methyl-2-pyridinyl)-3-(difluoromethoxy)benzamide
CID 79736322
[3-(difluoromethoxy)phenyl]-(6-methyl-3-pyridinyl)methanone
CID 114971543
5-bromo-N-[4-(difluoromethoxy)phenyl]pyridin-2-amine
CID 61373209
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 4571725
(E)-1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 6211488
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
N-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8827445

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 4775877) is 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(C=CNc1ccc(Br)cn1)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is YDNRGNVYUUDZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O2/c16-11-4-5-14(20-9-11)19-7-6-13(21)10-2-1-3-12(8-10)22-15(17)18/h1-9,15H,(H,19,20).
What are the key properties of 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 369.17 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 4775877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).