N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide

C24H28ClFN4O4 — CID 59242239

IUPACN-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(CNc1ncc(/C=C/C(=O)NOC2CCCCO2)cc1Cl)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H28ClFN4O4/c1-24(2,29-23(32)17-7-9-18(26)10-8-17)15-28-22-19(25)13-16(14-27-22)6-11-20(31)30-34-21-5-3-4-12-33-21/h6-11,13-14,21H,3-5,12,15H2,1-2H3,(H,27,28)(H,29,32)(H,30,31)/b11-6+
InChIKeyOPKVERUODACOAX-IZZDOVSWSA-N
MW490.96 g/mol
LogP4.08
Rot. Bonds9

About N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide

N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide (PubChem CID 59242239) has the molecular formula C24H28ClFN4O4 and a molecular weight of 490.96 g/mol. Its IUPAC name is N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide
PubChem CID59242239
Molecular FormulaC24H28ClFN4O4
Molecular Weight490.96 g/mol
Exact Mass490.18
IUPAC NameN-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(CNc1ncc(/C=C/C(=O)NOC2CCCCO2)cc1Cl)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H28ClFN4O4/c1-24(2,29-23(32)17-7-9-18(26)10-8-17)15-28-22-19(25)13-16(14-27-22)6-11-20(31)30-34-21-5-3-4-12-33-21/h6-11,13-14,21H,3-5,12,15H2,1-2H3,(H,27,28)(H,29,32)(H,30,31)/b11-6+
InChIKeyOPKVERUODACOAX-IZZDOVSWSA-N
XLogP4.08
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide (CID 59242239) is N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide is CC(C)(CNc1ncc(/C=C/C(=O)NOC2CCCCO2)cc1Cl)NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is OPKVERUODACOAX-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H28ClFN4O4/c1-24(2,29-23(32)17-7-9-18(26)10-8-17)15-28-22-19(25)13-16(14-27-22)6-11-20(31)30-34-21-5-3-4-12-33-21/h6-11,13-14,21H,3-5,12,15H2,1-2H3,(H,27,28)(H,29,32)(H,30,31)/b11-6+.
What are the key properties of N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide?
N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 490.96 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 59242239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).