5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide

C25H27FN4O2 — CID 23728693

IUPAC5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(F)c4)cn3)cc2)CCN1
InChIInChI=1S/C25H27FN4O2/c1-18-16-30(13-12-27-18)17-19-6-8-21(9-7-19)29(2)25(31)24-11-10-23(15-28-24)32-22-5-3-4-20(26)14-22/h3-11,14-15,18,27H,12-13,16-17H2,1-2H3/t18-/m0/s1
InChIKeyXFAYDJIOOIGXBI-SFHVURJKSA-N
MW434.52 g/mol
LogP4.08
Rot. Bonds6

About 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide

5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide (PubChem CID 23728693) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide
PubChem CID23728693
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(F)c4)cn3)cc2)CCN1
InChIInChI=1S/C25H27FN4O2/c1-18-16-30(13-12-27-18)17-19-6-8-21(9-7-19)29(2)25(31)24-11-10-23(15-28-24)32-22-5-3-4-20(26)14-22/h3-11,14-15,18,27H,12-13,16-17H2,1-2H3/t18-/m0/s1
InChIKeyXFAYDJIOOIGXBI-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 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide (CID 23728693) is 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(F)c4)cn3)cc2)CCN1.
What is the InChIKey of 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
The InChIKey is XFAYDJIOOIGXBI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-18-16-30(13-12-27-18)17-19-6-8-21(9-7-19)29(2)25(31)24-11-10-23(15-28-24)32-22-5-3-4-20(26)14-22/h3-11,14-15,18,27H,12-13,16-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-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 5-(3-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 23728693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).