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

C29H32F4N6O2 — CID 161351820

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

N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 161351820) has the molecular formula C29H32F4N6O2 and a molecular weight of 572.61 g/mol. Its IUPAC name is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 161351820
• Molecular Formula: C29H32F4N6O2
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.25
• IUPAC Name: N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cncc(CN4CCOCC4)c3)c(F)cc2N2CCN(C)CC2)=CN1
• InChI: InChI=1S/C29H32F4N6O2/c1-19-11-24(29(31,32)33)23(17-35-19)28(40)36-26-13-22(25(30)14-27(26)39-5-3-37(2)4-6-39)21-12-20(15-34-16-21)18-38-7-9-41-10-8-38/h11-17,35H,1,3-10,18H2,2H3,(H,36,40)
• InChIKey: OAYAWRABFYCMKQ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 161351820) is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cncc(CN4CCOCC4)c3)c(F)cc2N2CCN(C)CC2)=CN1.

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

The InChIKey is OAYAWRABFYCMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N6O2/c1-19-11-24(29(31,32)33)23(17-35-19)28(40)36-26-13-22(25(30)14-27(26)39-5-3-37(2)4-6-39)21-12-20(15-34-16-21)18-38-7-9-41-10-8-38/h11-17,35H,1,3-10,18H2,2H3,(H,36,40).

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

N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 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-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 161351820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).