N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

C26H29FN4O — CID 23728770

IUPACN-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCCN(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-3-31(24-10-7-20(8-11-24)18-30-14-13-28-19(2)17-30)26(32)22-9-12-25(29-16-22)21-5-4-6-23(27)15-21/h4-12,15-16,19,28H,3,13-14,17-18H2,1-2H3/t19-/m0/s1
InChIKeyQDBLGFSHYAVWCO-IBGZPJMESA-N
MW432.54 g/mol
LogP4.35
Rot. Bonds6

About N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 23728770) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
PubChem CID23728770
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC NameN-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCCN(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-3-31(24-10-7-20(8-11-24)18-30-14-13-28-19(2)17-30)26(32)22-9-12-25(29-16-22)21-5-4-6-23(27)15-21/h4-12,15-16,19,28H,3,13-14,17-18H2,1-2H3/t19-/m0/s1
InChIKeyQDBLGFSHYAVWCO-IBGZPJMESA-N
XLogP4.35
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 23728770) is N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is CCN(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1.
What is the InChIKey of N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is QDBLGFSHYAVWCO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29FN4O/c1-3-31(24-10-7-20(8-11-24)18-30-14-13-28-19(2)17-30)26(32)22-9-12-25(29-16-22)21-5-4-6-23(27)15-21/h4-12,15-16,19,28H,3,13-14,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23728770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).