ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide

C23H32FN5O3 — CID 144869138

IUPACethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide
SMILESC/C=C(\C=N\Cc1cncc(F)c1)NC(=O)CN1CCCC(C=O)=C1C(=O)N(C)C.CC
InChIInChI=1S/C21H26FN5O3.C2H6/c1-4-18(12-24-10-15-8-17(22)11-23-9-15)25-19(29)13-27-7-5-6-16(14-28)20(27)21(30)26(2)3;1-2/h4,8-9,11-12,14H,5-7,10,13H2,1-3H3,(H,25,29);1-2H3/b18-4+,24-12+;
InChIKeyDOUTVDIOPMUMNA-HAPKTYFBSA-N
MW445.54 g/mol
LogP2.47
Rot. Bonds8

About ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide

ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide (PubChem CID 144869138) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 g/mol. Its IUPAC name is ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide.

Molecular Properties

Compound Nameethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide
PubChem CID144869138
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC Nameethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide
SMILESC/C=C(\C=N\Cc1cncc(F)c1)NC(=O)CN1CCCC(C=O)=C1C(=O)N(C)C.CC
InChIInChI=1S/C21H26FN5O3.C2H6/c1-4-18(12-24-10-15-8-17(22)11-23-9-15)25-19(29)13-27-7-5-6-16(14-28)20(27)21(30)26(2)3;1-2/h4,8-9,11-12,14H,5-7,10,13H2,1-3H3,(H,25,29);1-2H3/b18-4+,24-12+;
InChIKeyDOUTVDIOPMUMNA-HAPKTYFBSA-N
XLogP2.47
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide?
The IUPAC name of ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide (CID 144869138) is ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide.
What is the SMILES notation for ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide?
The canonical SMILES for ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide is C/C=C(\C=N\Cc1cncc(F)c1)NC(=O)CN1CCCC(C=O)=C1C(=O)N(C)C.CC.
What is the InChIKey of ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide?
The InChIKey is DOUTVDIOPMUMNA-HAPKTYFBSA-N. The full InChI is InChI=1S/C21H26FN5O3.C2H6/c1-4-18(12-24-10-15-8-17(22)11-23-9-15)25-19(29)13-27-7-5-6-16(14-28)20(27)21(30)26(2)3;1-2/h4,8-9,11-12,14H,5-7,10,13H2,1-3H3,(H,25,29);1-2H3/b18-4+,24-12+;.
What are the key properties of ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide?
ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[[(E)-1-[(5-fluoro-3-pyridinyl)methylimino]but-2-en-2-yl]amino]-2-oxoethyl]-5-formyl-N,N-dimethyl-3,4-dihydro-2H-pyridine-6-carboxamide is sourced from PubChem (CID 144869138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).