(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C15H10BrFN4O — CID 108852096

IUPAC(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Br)cn1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H10BrFN4O/c16-11-1-6-14(20-9-11)19-8-10(7-18)15(22)21-13-4-2-12(17)3-5-13/h1-6,8-9H,(H,19,20)(H,21,22)/b10-8-
InChIKeyVYLLLCBNEDOGHK-NTMALXAHSA-N
MW361.17 g/mol
LogP3.44
Rot. Bonds4

About (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 108852096) has the molecular formula C15H10BrFN4O and a molecular weight of 361.17 g/mol. Its IUPAC name is (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID108852096
Molecular FormulaC15H10BrFN4O
Molecular Weight361.17 g/mol
Exact Mass360.00
IUPAC Name(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Br)cn1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H10BrFN4O/c16-11-1-6-14(20-9-11)19-8-10(7-18)15(22)21-13-4-2-12(17)3-5-13/h1-6,8-9H,(H,19,20)(H,21,22)/b10-8-
InChIKeyVYLLLCBNEDOGHK-NTMALXAHSA-N
XLogP3.44
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.44
H-Bond Donors ≤ 52
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

(Z)-N-(4-aminophenyl)-3-[(5-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108818266
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828696
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843158
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7948177
(Z)-2-cyano-N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108851985
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836868

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 108852096) is (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C/Nc1ccc(Br)cn1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is VYLLLCBNEDOGHK-NTMALXAHSA-N. The full InChI is InChI=1S/C15H10BrFN4O/c16-11-1-6-14(20-9-11)19-8-10(7-18)15(22)21-13-4-2-12(17)3-5-13/h1-6,8-9H,(H,19,20)(H,21,22)/b10-8-.
What are the key properties of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 361.17 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 108852096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).