ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

C21H25FN4O3 — CID 140894509

IUPACethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(F)c2)nc1
InChIInChI=1S/C21H25FN4O3/c1-3-29-20(27)16-7-8-18(23-14-16)15-26(19-6-4-5-17(22)13-19)21(28)25-11-9-24(2)10-12-25/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyKLSGPAGLZWYAIO-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.77
Rot. Bonds5

About ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (PubChem CID 140894509) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
PubChem CID140894509
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Nameethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(F)c2)nc1
InChIInChI=1S/C21H25FN4O3/c1-3-29-20(27)16-7-8-18(23-14-16)15-26(19-6-4-5-17(22)13-19)21(28)25-11-9-24(2)10-12-25/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyKLSGPAGLZWYAIO-UHFFFAOYSA-N
XLogP2.77
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (CID 140894509) is ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(F)c2)nc1.
What is the InChIKey of ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The InChIKey is KLSGPAGLZWYAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-3-29-20(27)16-7-8-18(23-14-16)15-26(19-6-4-5-17(22)13-19)21(28)25-11-9-24(2)10-12-25/h4-8,13-14H,3,9-12,15H2,1-2H3.
What are the key properties of ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 140894509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).