(E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide

C24H21FN4O2 — CID 163286491

IUPAC(E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide
SMILESCn1cc(-c2ccc(CNc3ccc(F)c(NC(=O)/C=C/c4ccco4)c3)cc2)cn1
InChIInChI=1S/C24H21FN4O2/c1-29-16-19(15-27-29)18-6-4-17(5-7-18)14-26-20-8-10-22(25)23(13-20)28-24(30)11-9-21-3-2-12-31-21/h2-13,15-16,26H,14H2,1H3,(H,28,30)/b11-9+
InChIKeyLPBCGQKTMKAFNE-PKNBQFBNSA-N
MW416.46 g/mol
LogP5.08
Rot. Bonds7

About (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 163286491) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID163286491
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name(E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide
SMILESCn1cc(-c2ccc(CNc3ccc(F)c(NC(=O)/C=C/c4ccco4)c3)cc2)cn1
InChIInChI=1S/C24H21FN4O2/c1-29-16-19(15-27-29)18-6-4-17(5-7-18)14-26-20-8-10-22(25)23(13-20)28-24(30)11-9-21-3-2-12-31-21/h2-13,15-16,26H,14H2,1H3,(H,28,30)/b11-9+
InChIKeyLPBCGQKTMKAFNE-PKNBQFBNSA-N
XLogP5.08
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide (CID 163286491) is (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide is Cn1cc(-c2ccc(CNc3ccc(F)c(NC(=O)/C=C/c4ccco4)c3)cc2)cn1.
What is the InChIKey of (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is LPBCGQKTMKAFNE-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-29-16-19(15-27-29)18-6-4-17(5-7-18)14-26-20-8-10-22(25)23(13-20)28-24(30)11-9-21-3-2-12-31-21/h2-13,15-16,26H,14H2,1H3,(H,28,30)/b11-9+.
What are the key properties of (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 416.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 163286491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).