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

C26H29FN4O2 — CID 23728772

IUPAC6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCc1cc(N(C)C(=O)c2ccc(Oc3ccc(F)cc3)nc2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C26H29FN4O2/c1-18-14-23(8-4-21(18)17-31-13-12-28-19(2)16-31)30(3)26(32)20-5-11-25(29-15-20)33-24-9-6-22(27)7-10-24/h4-11,14-15,19,28H,12-13,16-17H2,1-3H3/t19-/m0/s1
InChIKeyJSIULHPWUVKMFG-IBGZPJMESA-N
MW448.54 g/mol
LogP4.39
Rot. Bonds6

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

6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 23728772) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
PubChem CID23728772
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCc1cc(N(C)C(=O)c2ccc(Oc3ccc(F)cc3)nc2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C26H29FN4O2/c1-18-14-23(8-4-21(18)17-31-13-12-28-19(2)16-31)30(3)26(32)20-5-11-25(29-15-20)33-24-9-6-22(27)7-10-24/h4-11,14-15,19,28H,12-13,16-17H2,1-3H3/t19-/m0/s1
InChIKeyJSIULHPWUVKMFG-IBGZPJMESA-N
XLogP4.39
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 23728772) is 6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is Cc1cc(N(C)C(=O)c2ccc(Oc3ccc(F)cc3)nc2)ccc1CN1CCN[C@@H](C)C1.
What is the InChIKey of 6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is JSIULHPWUVKMFG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18-14-23(8-4-21(18)17-31-13-12-28-19(2)16-31)30(3)26(32)20-5-11-25(29-15-20)33-24-9-6-22(27)7-10-24/h4-11,14-15,19,28H,12-13,16-17H2,1-3H3/t19-/m0/s1.
What are the key properties of 6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23728772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).