3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile

C26H25F4N7O3 — CID 177168624

About 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile

3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile (PubChem CID 177168624) has the molecular formula C26H25F4N7O3 and a molecular weight of 559.52 g/mol. Its IUPAC name is 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile
• PubChem CID: 177168624
• Molecular Formula: C26H25F4N7O3
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.20
• IUPAC Name: 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile
• SMILES: CNc1c(/C(=N\N2C[C@@H](c3ccnc(OC)c3)O[C@@H](C)C2)c2ccc(C#N)cc2F)nc(C(F)(F)F)n(C)c1=O
• InChI: InChI=1S/C26H25F4N7O3/c1-14-12-37(13-19(40-14)16-7-8-33-20(10-16)39-4)35-21(17-6-5-15(11-31)9-18(17)27)22-23(32-2)24(38)36(3)25(34-22)26(28,29)30/h5-10,14,19,32H,12-13H2,1-4H3/b35-21-/t14-,19-/m0/s1
• InChIKey: VCSNDTSSIZYFJU-QBWZMFSYSA-N
• XLogP: 3.47
• TPSA: 117.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile?

The IUPAC name of 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile (CID 177168624) is 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile is CNc1c(/C(=N\N2C[C@@H](c3ccnc(OC)c3)O[C@@H](C)C2)c2ccc(C#N)cc2F)nc(C(F)(F)F)n(C)c1=O.

What is the InChIKey of 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile?

The InChIKey is VCSNDTSSIZYFJU-QBWZMFSYSA-N. The full InChI is InChI=1S/C26H25F4N7O3/c1-14-12-37(13-19(40-14)16-7-8-33-20(10-16)39-4)35-21(17-6-5-15(11-31)9-18(17)27)22-23(32-2)24(38)36(3)25(34-22)26(28,29)30/h5-10,14,19,32H,12-13H2,1-4H3/b35-21-/t14-,19-/m0/s1.

What are the key properties of 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile?

3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile has a molecular weight of 559.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile is sourced from PubChem (CID 177168624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).