(2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide

C25H28ClFN4O — CID 166929444

IUPAC(2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide
SMILESC=N/C=C\C(Nc1cc(-c2cc(Cl)ccc2F)ncc1C(=C)C)=C(/C)C(=O)N[C@H](C)CC
InChIInChI=1S/C25H28ClFN4O/c1-7-16(4)30-25(32)17(5)22(10-11-28-6)31-24-13-23(29-14-20(24)15(2)3)19-12-18(26)8-9-21(19)27/h8-14,16H,2,6-7H2,1,3-5H3,(H,29,31)(H,30,32)/b11-10-,22-17-/t16-/m1/s1
InChIKeyFLCOGFYJHLCWDK-XDBYNKIFSA-N
MW454.98 g/mol
LogP6.39
Rot. Bonds9

About (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide

(2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide (PubChem CID 166929444) has the molecular formula C25H28ClFN4O and a molecular weight of 454.98 g/mol. Its IUPAC name is (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide
PubChem CID166929444
Molecular FormulaC25H28ClFN4O
Molecular Weight454.98 g/mol
Exact Mass454.19
IUPAC Name(2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide
SMILESC=N/C=C\C(Nc1cc(-c2cc(Cl)ccc2F)ncc1C(=C)C)=C(/C)C(=O)N[C@H](C)CC
InChIInChI=1S/C25H28ClFN4O/c1-7-16(4)30-25(32)17(5)22(10-11-28-6)31-24-13-23(29-14-20(24)15(2)3)19-12-18(26)8-9-21(19)27/h8-14,16H,2,6-7H2,1,3-5H3,(H,29,31)(H,30,32)/b11-10-,22-17-/t16-/m1/s1
InChIKeyFLCOGFYJHLCWDK-XDBYNKIFSA-N
XLogP6.39
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide with MolForge

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Related Compounds

N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]quinolin-5-amine
CID 118211354
(2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane
CID 159406352
(1Z,3E)-1-N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-N-methyl-1-(methylideneamino)penta-1,3-diene-1,3-diamine
CID 146437597
N'-butan-2-yl-N-(2,4-dichlorophenyl)oxamide
CID 108502714
4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
CID 159094398
2-(2-acetyl-4-chlorophenoxy)-N-[(2R)-butan-2-yl]acetamide
CID 7167702
(E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide
CID 155016279
1-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]ethanol
CID 118211475
N-(5-chloro-2-prop-1-en-2-ylphenyl)acetamide
CID 11229567
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide?
The IUPAC name of (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide (CID 166929444) is (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide is C=N/C=C\C(Nc1cc(-c2cc(Cl)ccc2F)ncc1C(=C)C)=C(/C)C(=O)N[C@H](C)CC.
What is the InChIKey of (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide?
The InChIKey is FLCOGFYJHLCWDK-XDBYNKIFSA-N. The full InChI is InChI=1S/C25H28ClFN4O/c1-7-16(4)30-25(32)17(5)22(10-11-28-6)31-24-13-23(29-14-20(24)15(2)3)19-12-18(26)8-9-21(19)27/h8-14,16H,2,6-7H2,1,3-5H3,(H,29,31)(H,30,32)/b11-10-,22-17-/t16-/m1/s1.
What are the key properties of (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide?
(2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide has a molecular weight of 454.98 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide is sourced from PubChem (CID 166929444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).