(Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal

C22H22ClF4N5O2 — CID 155698025

IUPAC(Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal
SMILESCN/N=C\C(=C(\Cl)C=O)N1CCc2c(N(C)c3ccc(F)cc3C(F)(F)F)cc(=O)n(C)c2C1
InChIInChI=1S/C22H22ClF4N5O2/c1-28-29-10-19(16(23)12-33)32-7-6-14-18(9-21(34)31(3)20(14)11-32)30(2)17-5-4-13(24)8-15(17)22(25,26)27/h4-5,8-10,12,28H,6-7,11H2,1-3H3/b19-16-,29-10-
InChIKeyHNXPHXHEMBRQHH-XQLGRDMUSA-N
MW499.90 g/mol
LogP3.52
Rot. Bonds6

About (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal

(Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal (PubChem CID 155698025) has the molecular formula C22H22ClF4N5O2 and a molecular weight of 499.90 g/mol. Its IUPAC name is (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal.

Molecular Properties

Compound Name(Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal
PubChem CID155698025
Molecular FormulaC22H22ClF4N5O2
Molecular Weight499.90 g/mol
Exact Mass499.14
IUPAC Name(Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal
SMILESCN/N=C\C(=C(\Cl)C=O)N1CCc2c(N(C)c3ccc(F)cc3C(F)(F)F)cc(=O)n(C)c2C1
InChIInChI=1S/C22H22ClF4N5O2/c1-28-29-10-19(16(23)12-33)32-7-6-14-18(9-21(34)31(3)20(14)11-32)30(2)17-5-4-13(24)8-15(17)22(25,26)27/h4-5,8-10,12,28H,6-7,11H2,1-3H3/b19-16-,29-10-
InChIKeyHNXPHXHEMBRQHH-XQLGRDMUSA-N
XLogP3.52
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.90
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal?
The IUPAC name of (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal (CID 155698025) is (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal.
What is the SMILES notation for (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal?
The canonical SMILES for (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal is CN/N=C\C(=C(\Cl)C=O)N1CCc2c(N(C)c3ccc(F)cc3C(F)(F)F)cc(=O)n(C)c2C1.
What is the InChIKey of (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal?
The InChIKey is HNXPHXHEMBRQHH-XQLGRDMUSA-N. The full InChI is InChI=1S/C22H22ClF4N5O2/c1-28-29-10-19(16(23)12-33)32-7-6-14-18(9-21(34)31(3)20(14)11-32)30(2)17-5-4-13(24)8-15(17)22(25,26)27/h4-5,8-10,12,28H,6-7,11H2,1-3H3/b19-16-,29-10-.
What are the key properties of (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal?
(Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal has a molecular weight of 499.90 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-2-chloro-3-[4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-4-(methylhydrazinylidene)but-2-enal is sourced from PubChem (CID 155698025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).