2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride

C30H37ClFN5O2S — CID 142730683

About 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride

2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride (PubChem CID 142730683) has the molecular formula C30H37ClFN5O2S and a molecular weight of 586.18 g/mol. Its IUPAC name is 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride
• PubChem CID: 142730683
• Molecular Formula: C30H37ClFN5O2S
• Molecular Weight: 586.18 g/mol
• Exact Mass: 585.23
• IUPAC Name: 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride
• SMILES: C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(N)=O)c3)c(CN3CCSCC3)c2)C[C@H](C)N1.Cl
• InChI: InChI=1S/C30H36FN5O2S.ClH/c1-20-16-36(17-21(2)34-20)18-22-6-7-27(24(12-22)19-35-8-10-39-11-9-35)23-4-3-5-26(13-23)38-30-28(29(32)37)14-25(31)15-33-30;/h3-7,12-15,20-21,34H,8-11,16-19H2,1-2H3,(H2,32,37);1H/t20-,21+
• InChIKey: OJEQXXYBKGBTKX-XKFLBXONSA-N
• XLogP: 4.93
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.18
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride?

The IUPAC name of 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride (CID 142730683) is 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride.

What is the SMILES notation for 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride?

The canonical SMILES for 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride is C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(N)=O)c3)c(CN3CCSCC3)c2)C[C@H](C)N1.Cl.

What is the InChIKey of 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride?

The InChIKey is OJEQXXYBKGBTKX-XKFLBXONSA-N. The full InChI is InChI=1S/C30H36FN5O2S.ClH/c1-20-16-36(17-21(2)34-20)18-22-6-7-27(24(12-22)19-35-8-10-39-11-9-35)23-4-3-5-26(13-23)38-30-28(29(32)37)14-25(31)15-33-30;/h3-7,12-15,20-21,34H,8-11,16-19H2,1-2H3,(H2,32,37);1H/t20-,21+;.

What are the key properties of 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride?

2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride has a molecular weight of 586.18 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 142730683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).