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

C26H28ClF4N5O3 — CID 155104476

IUPAC(Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide
SMILESC=NN(C(=O)/C(Cl)=C(\C)N1CCc2c(Nc3ccc(F)cc3C(F)(F)F)cc(=O)n(C)c2C1)C1CCCCO1
InChIInChI=1S/C26H28ClF4N5O3/c1-15(24(27)25(38)36(32-2)23-6-4-5-11-39-23)35-10-9-17-20(13-22(37)34(3)21(17)14-35)33-19-8-7-16(28)12-18(19)26(29,30)31/h7-8,12-13,23,33H,2,4-6,9-11,14H2,1,3H3/b24-15-
InChIKeyMVDGACZUCWVKLR-IWIPYMOSSA-N
MW569.99 g/mol
LogP5.09
Rot. Bonds6

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

(Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide (PubChem CID 155104476) has the molecular formula C26H28ClF4N5O3 and a molecular weight of 569.99 g/mol. Its IUPAC name is (Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide
PubChem CID155104476
Molecular FormulaC26H28ClF4N5O3
Molecular Weight569.99 g/mol
Exact Mass569.18
IUPAC Name(Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide
SMILESC=NN(C(=O)/C(Cl)=C(\C)N1CCc2c(Nc3ccc(F)cc3C(F)(F)F)cc(=O)n(C)c2C1)C1CCCCO1
InChIInChI=1S/C26H28ClF4N5O3/c1-15(24(27)25(38)36(32-2)23-6-4-5-11-39-23)35-10-9-17-20(13-22(37)34(3)21(17)14-35)33-19-8-7-16(28)12-18(19)26(29,30)31/h7-8,12-13,23,33H,2,4-6,9-11,14H2,1,3H3/b24-15-
InChIKeyMVDGACZUCWVKLR-IWIPYMOSSA-N
XLogP5.09
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.99
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide?
The IUPAC name of (Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide (CID 155104476) is (Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide.
What is the SMILES notation for (Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide?
The canonical SMILES for (Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide is C=NN(C(=O)/C(Cl)=C(\C)N1CCc2c(Nc3ccc(F)cc3C(F)(F)F)cc(=O)n(C)c2C1)C1CCCCO1.
What is the InChIKey of (Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide?
The InChIKey is MVDGACZUCWVKLR-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H28ClF4N5O3/c1-15(24(27)25(38)36(32-2)23-6-4-5-11-39-23)35-10-9-17-20(13-22(37)34(3)21(17)14-35)33-19-8-7-16(28)12-18(19)26(29,30)31/h7-8,12-13,23,33H,2,4-6,9-11,14H2,1,3H3/b24-15-.
What are the key properties of (Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide?
(Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide has a molecular weight of 569.99 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-2-oxo-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-(methylideneamino)-N-(oxan-2-yl)but-2-enamide is sourced from PubChem (CID 155104476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).