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

C25H27FN4O — CID 23729103

IUPAC6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccccc4F)nc3)cc2)CCN1
InChIInChI=1S/C25H27FN4O/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)22-5-3-4-6-23(22)26/h3-12,15,18,27H,13-14,16-17H2,1-2H3/t18-/m0/s1
InChIKeyNKDNKOLGYYCQLE-SFHVURJKSA-N
MW418.52 g/mol
LogP3.96
Rot. Bonds5

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

6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 23729103) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
PubChem CID23729103
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccccc4F)nc3)cc2)CCN1
InChIInChI=1S/C25H27FN4O/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)22-5-3-4-6-23(22)26/h3-12,15,18,27H,13-14,16-17H2,1-2H3/t18-/m0/s1
InChIKeyNKDNKOLGYYCQLE-SFHVURJKSA-N
XLogP3.96
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 23729103) is 6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2-fluorophenyl)-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(-c4ccccc4F)nc3)cc2)CCN1.
What is the InChIKey of 6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is NKDNKOLGYYCQLE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27FN4O/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)22-5-3-4-6-23(22)26/h3-12,15,18,27H,13-14,16-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23729103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).