(E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide

C27H29FN6O3 — CID 129056012

IUPAC(E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide
SMILESC/C=C(\CCC(N)=O)CN(c1ccc2ncc(-c3cnn(C)c3)cc2n1)c1cc(OC)cc(OC)c1F
InChIInChI=1S/C27H29FN6O3/c1-5-17(6-8-25(29)35)15-34(23-11-20(36-3)12-24(37-4)27(23)28)26-9-7-21-22(32-26)10-18(13-30-21)19-14-31-33(2)16-19/h5,7,9-14,16H,6,8,15H2,1-4H3,(H2,29,35)/b17-5+
InChIKeyULXVVXJQLGOXON-YAXRCOADSA-N
MW504.57 g/mol
LogP4.54
Rot. Bonds10

About (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide

(E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide (PubChem CID 129056012) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide.

Molecular Properties

Compound Name(E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide
PubChem CID129056012
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name(E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide
SMILESC/C=C(\CCC(N)=O)CN(c1ccc2ncc(-c3cnn(C)c3)cc2n1)c1cc(OC)cc(OC)c1F
InChIInChI=1S/C27H29FN6O3/c1-5-17(6-8-25(29)35)15-34(23-11-20(36-3)12-24(37-4)27(23)28)26-9-7-21-22(32-26)10-18(13-30-21)19-14-31-33(2)16-19/h5,7,9-14,16H,6,8,15H2,1-4H3,(H2,29,35)/b17-5+
InChIKeyULXVVXJQLGOXON-YAXRCOADSA-N
XLogP4.54
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide?
The IUPAC name of (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide (CID 129056012) is (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide.
What is the SMILES notation for (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide?
The canonical SMILES for (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide is C/C=C(\CCC(N)=O)CN(c1ccc2ncc(-c3cnn(C)c3)cc2n1)c1cc(OC)cc(OC)c1F.
What is the InChIKey of (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide?
The InChIKey is ULXVVXJQLGOXON-YAXRCOADSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-5-17(6-8-25(29)35)15-34(23-11-20(36-3)12-24(37-4)27(23)28)26-9-7-21-22(32-26)10-18(13-30-21)19-14-31-33(2)16-19/h5,7,9-14,16H,6,8,15H2,1-4H3,(H2,29,35)/b17-5+.
What are the key properties of (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide?
(E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide has a molecular weight of 504.57 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]hex-4-enamide is sourced from PubChem (CID 129056012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).