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

C29H31F4N5O3 — CID 159008891

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

N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 159008891) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 159008891
• Molecular Formula: C29H31F4N5O3
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cc(OC4CCOCC4)ncc3F)ccc2N2CCN(C)CC2)=CN1
• InChI: InChI=1S/C29H31F4N5O3/c1-18-13-23(29(31,32)33)22(16-34-18)28(39)36-25-14-19(3-4-26(25)38-9-7-37(2)8-10-38)21-15-27(35-17-24(21)30)41-20-5-11-40-12-6-20/h3-4,13-17,20,34H,1,5-12H2,2H3,(H,36,39)
• InChIKey: XCFFOFKZASLXJM-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 78.96 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	573.59
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 159008891) is N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cc(OC4CCOCC4)ncc3F)ccc2N2CCN(C)CC2)=CN1.

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

The InChIKey is XCFFOFKZASLXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-18-13-23(29(31,32)33)22(16-34-18)28(39)36-25-14-19(3-4-26(25)38-9-7-37(2)8-10-38)21-15-27(35-17-24(21)30)41-20-5-11-40-12-6-20/h3-4,13-17,20,34H,1,5-12H2,2H3,(H,36,39).

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

N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 159008891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).