6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide

C25H28FN5O2 — CID 23728915

IUPAC6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCc1cc(N(C)C(=O)c2ccc(Oc3ccc(F)cc3)nc2)ncc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C25H28FN5O2/c1-17-12-23(28-14-20(17)16-31-11-10-27-18(2)15-31)30(3)25(32)19-4-9-24(29-13-19)33-22-7-5-21(26)6-8-22/h4-9,12-14,18,27H,10-11,15-16H2,1-3H3/t18-/m0/s1
InChIKeyFBILDSAANWEWAK-SFHVURJKSA-N
MW449.53 g/mol
LogP3.79
Rot. Bonds6

About 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide

6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 23728915) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide
PubChem CID23728915
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCc1cc(N(C)C(=O)c2ccc(Oc3ccc(F)cc3)nc2)ncc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C25H28FN5O2/c1-17-12-23(28-14-20(17)16-31-11-10-27-18(2)15-31)30(3)25(32)19-4-9-24(29-13-19)33-22-7-5-21(26)6-8-22/h4-9,12-14,18,27H,10-11,15-16H2,1-3H3/t18-/m0/s1
InChIKeyFBILDSAANWEWAK-SFHVURJKSA-N
XLogP3.79
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide (CID 23728915) is 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide is Cc1cc(N(C)C(=O)c2ccc(Oc3ccc(F)cc3)nc2)ncc1CN1CCN[C@@H](C)C1.
What is the InChIKey of 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide?
The InChIKey is FBILDSAANWEWAK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-17-12-23(28-14-20(17)16-31-11-10-27-18(2)15-31)30(3)25(32)19-4-9-24(29-13-19)33-22-7-5-21(26)6-8-22/h4-9,12-14,18,27H,10-11,15-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide?
6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenoxy)-N-methyl-N-[4-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 23728915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).