(E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene

C24H27FN4O2 — CID 144858757

IUPAC(E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.O=C(/C=C/c1ccc(CNCCc2ccc3cc[nH]c3n2)cc1F)NO
InChIInChI=1S/C19H19FN4O2.C5H8/c20-17-11-13(1-2-14(17)4-6-18(25)24-26)12-21-9-8-16-5-3-15-7-10-22-19(15)23-16;1-3-5-4-2/h1-7,10-11,21,26H,8-9,12H2,(H,22,23)(H,24,25);3-5H,1H2,2H3/b6-4+;5-4-
InChIKeyRPCMHXSQYMZCEO-ZTOUJPLCSA-N
MW422.50 g/mol
LogP4.30
Rot. Bonds8

About (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene

(E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene (PubChem CID 144858757) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name(E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene
PubChem CID144858757
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.O=C(/C=C/c1ccc(CNCCc2ccc3cc[nH]c3n2)cc1F)NO
InChIInChI=1S/C19H19FN4O2.C5H8/c20-17-11-13(1-2-14(17)4-6-18(25)24-26)12-21-9-8-16-5-3-15-7-10-22-19(15)23-16;1-3-5-4-2/h1-7,10-11,21,26H,8-9,12H2,(H,22,23)(H,24,25);3-5H,1H2,2H3/b6-4+;5-4-
InChIKeyRPCMHXSQYMZCEO-ZTOUJPLCSA-N
XLogP4.30
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene?
The IUPAC name of (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene (CID 144858757) is (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene.
What is the SMILES notation for (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene?
The canonical SMILES for (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene is C=C/C=C\C.O=C(/C=C/c1ccc(CNCCc2ccc3cc[nH]c3n2)cc1F)NO.
What is the InChIKey of (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene?
The InChIKey is RPCMHXSQYMZCEO-ZTOUJPLCSA-N. The full InChI is InChI=1S/C19H19FN4O2.C5H8/c20-17-11-13(1-2-14(17)4-6-18(25)24-26)12-21-9-8-16-5-3-15-7-10-22-19(15)23-16;1-3-5-4-2/h1-7,10-11,21,26H,8-9,12H2,(H,22,23)(H,24,25);3-5H,1H2,2H3/b6-4+;5-4-.
What are the key properties of (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene?
(E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene has a molecular weight of 422.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-4-[[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;(3Z)-penta-1,3-diene is sourced from PubChem (CID 144858757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).