N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C28H30F4N6O3 — CID 164607842

About N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607842) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 164607842
• Molecular Formula: C28H30F4N6O3
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.23
• IUPAC Name: N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2cc(F)c(-c3ccc(CN4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
• InChI: InChI=1S/C28H30F4N6O3/c1-36-4-6-38(7-5-36)25-14-23(29)20(18-2-3-19(33-15-18)17-37-8-10-41-11-9-37)12-24(25)35-27(40)21-16-34-26(39)13-22(21)28(30,31)32/h2-3,12-16,21H,4-11,17H2,1H3,(H,35,40)
• InChIKey: XQGCPALTJGIXQG-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The IUPAC name of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607842) is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2cc(F)c(-c3ccc(CN4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1.

What is the InChIKey of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The InChIKey is XQGCPALTJGIXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-36-4-6-38(7-5-36)25-14-23(29)20(18-2-3-19(33-15-18)17-37-8-10-41-11-9-37)12-24(25)35-27(40)21-16-34-26(39)13-22(21)28(30,31)32/h2-3,12-16,21H,4-11,17H2,1H3,(H,35,40).

What are the key properties of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).