6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

C25H27FN4O2 — CID 23728626

IUPAC6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccccc4F)nc3)cc2)CCN1
InChIInChI=1S/C25H27FN4O2/c1-18-16-30(14-13-27-18)17-19-7-10-21(11-8-19)29(2)25(31)20-9-12-24(28-15-20)32-23-6-4-3-5-22(23)26/h3-12,15,18,27H,13-14,16-17H2,1-2H3/t18-/m0/s1
InChIKeyRJRYZPIGOPRYLH-SFHVURJKSA-N
MW434.52 g/mol
LogP4.08
Rot. Bonds6

About 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 23728626) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
PubChem CID23728626
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccccc4F)nc3)cc2)CCN1
InChIInChI=1S/C25H27FN4O2/c1-18-16-30(14-13-27-18)17-19-7-10-21(11-8-19)29(2)25(31)20-9-12-24(28-15-20)32-23-6-4-3-5-22(23)26/h3-12,15,18,27H,13-14,16-17H2,1-2H3/t18-/m0/s1
InChIKeyRJRYZPIGOPRYLH-SFHVURJKSA-N
XLogP4.08
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 23728626) is 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccccc4F)nc3)cc2)CCN1.
What is the InChIKey of 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is RJRYZPIGOPRYLH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-18-16-30(14-13-27-18)17-19-7-10-21(11-8-19)29(2)25(31)20-9-12-24(28-15-20)32-23-6-4-3-5-22(23)26/h3-12,15,18,27H,13-14,16-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23728626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).