N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide

C16H10BrF2N3O2 — CID 4571725

IUPACN-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H10BrF2N3O2/c17-12-3-6-14(21-9-12)22-15(23)11(8-20)7-10-1-4-13(5-2-10)24-16(18)19/h1-7,9,16H,(H,21,22,23)
InChIKeyJOHARBCRVOLBBD-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.99
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide

N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 4571725) has the molecular formula C16H10BrF2N3O2 and a molecular weight of 394.18 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID4571725
Molecular FormulaC16H10BrF2N3O2
Molecular Weight394.18 g/mol
Exact Mass392.99
IUPAC NameN-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H10BrF2N3O2/c17-12-3-6-14(21-9-12)22-15(23)11(8-20)7-10-1-4-13(5-2-10)24-16(18)19/h1-7,9,16H,(H,21,22,23)
InChIKeyJOHARBCRVOLBBD-UHFFFAOYSA-N
XLogP3.99
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide
CID 3645175
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 2314487
5-bromo-N-[4-(difluoromethoxy)phenyl]pyridine-2-carboxamide
CID 62953190
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828696
5-bromo-N-[4-(difluoromethoxy)phenyl]pyridin-2-amine
CID 61373209
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
CID 5070292
1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 24741150
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N,N-diethylprop-2-enamide
CID 2314698
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108852096
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 126193043

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide (CID 4571725) is N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide is N#CC(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is JOHARBCRVOLBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF2N3O2/c17-12-3-6-14(21-9-12)22-15(23)11(8-20)7-10-1-4-13(5-2-10)24-16(18)19/h1-7,9,16H,(H,21,22,23).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 394.18 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 4571725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).