methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate

C21H25FN4O3 — CID 140895042

IUPACmethyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O3/c1-3-24-10-12-25(13-11-24)21(28)26(19-8-5-17(22)6-9-19)15-18-7-4-16(14-23-18)20(27)29-2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyWUTMQNUKBGKDAW-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.77
Rot. Bonds5

About methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate

methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate (PubChem CID 140895042) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
PubChem CID140895042
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Namemethyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O3/c1-3-24-10-12-25(13-11-24)21(28)26(19-8-5-17(22)6-9-19)15-18-7-4-16(14-23-18)20(27)29-2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyWUTMQNUKBGKDAW-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 methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate (CID 140895042) is methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate is CCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate?
The InChIKey is WUTMQNUKBGKDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-3-24-10-12-25(13-11-24)21(28)26(19-8-5-17(22)6-9-19)15-18-7-4-16(14-23-18)20(27)29-2/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate?
methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)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 methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 140895042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).