2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride

C52H60ClF8N11O5 — CID 164961605

About 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride

2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride (PubChem CID 164961605) has the molecular formula C52H60ClF8N11O5 and a molecular weight of 1106.56 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride
• PubChem CID: 164961605
• Molecular Formula: C52H60ClF8N11O5
• Molecular Weight: 1106.56 g/mol
• Exact Mass: 1105.43
• IUPAC Name: 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride
• SMILES: Cc1cc(F)c(N)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cc1cc(F)c(NC(=O)N2CCO[C@H](C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cl.FC(F)(F)[C@@H]1CCCCO1
• InChI: InChI=1S/C26H28F4N6O3.C20H22FN5O.C6H9F3O.ClH/c1-16-9-20(27)22(33-25(37)36-5-8-39-23(15-36)26(28,29)30)12-19(16)17-10-21(18-13-31-34(2)14-18)32-24(11-17)35-3-6-38-7-4-35;1-13-7-17(21)18(22)10-16(13)14-8-19(15-11-23-25(2)12-15)24-20(9-14)26-3-5-27-6-4-26;7-6(8,9)5-3-1-2-4-10-5;/h9-14,23H,3-8,15H2,1-2H3,(H,33,37);7-12H,3-6,22H2,1-2H3;5H,1-4H2;1H/t23-;;5-;/m0.0./s1
• InChIKey: JVTWZSHZABILEP-BSYBFNAUSA-N
• XLogP: 9.78
• TPSA: 163.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.56
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride?

The IUPAC name of 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride (CID 164961605) is 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride.

What is the SMILES notation for 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride?

The canonical SMILES for 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride is Cc1cc(F)c(N)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cc1cc(F)c(NC(=O)N2CCO[C@H](C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cl.FC(F)(F)[C@@H]1CCCCO1.

What is the InChIKey of 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride?

The InChIKey is JVTWZSHZABILEP-BSYBFNAUSA-N. The full InChI is InChI=1S/C26H28F4N6O3.C20H22FN5O.C6H9F3O.ClH/c1-16-9-20(27)22(33-25(37)36-5-8-39-23(15-36)26(28,29)30)12-19(16)17-10-21(18-13-31-34(2)14-18)32-24(11-17)35-3-6-38-7-4-35;1-13-7-17(21)18(22)10-16(13)14-8-19(15-11-23-25(2)12-15)24-20(9-14)26-3-5-27-6-4-26;7-6(8,9)5-3-1-2-4-10-5;/h9-14,23H,3-8,15H2,1-2H3,(H,33,37);7-12H,3-6,22H2,1-2H3;5H,1-4H2;1H/t23-;;5-;/m0.0./s1.

What are the key properties of 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride?

2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride has a molecular weight of 1106.56 g/mol, XLogP of 9.78, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2S)-2-(trifluoromethyl)oxane;hydrochloride is sourced from PubChem (CID 164961605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).