(2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide

C26H31F4N5O5 — CID 167395781

About (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide

(2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide (PubChem CID 167395781) has the molecular formula C26H31F4N5O5 and a molecular weight of 569.56 g/mol. Its IUPAC name is (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• PubChem CID: 167395781
• Molecular Formula: C26H31F4N5O5
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.23
• IUPAC Name: (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• SMILES: Cc1cc(F)c(NC(=O)N2CCO[C@H](C(F)(F)F)C2)cc1-c1cnc(ON2CCOCC2)c(N2CCOCC2)c1
• InChI: InChI=1S/C26H31F4N5O5/c1-17-12-20(27)21(32-25(36)34-4-11-39-23(16-34)26(28,29)30)14-19(17)18-13-22(33-2-7-37-8-3-33)24(31-15-18)40-35-5-9-38-10-6-35/h12-15,23H,2-11,16H2,1H3,(H,32,36)/t23-/m0/s1
• InChIKey: YFFQSXLTNJSNRN-QHCPKHFHSA-N
• XLogP: 3.45
• TPSA: 88.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?

The IUPAC name of (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide (CID 167395781) is (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide.

What is the SMILES notation for (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?

The canonical SMILES for (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide is Cc1cc(F)c(NC(=O)N2CCO[C@H](C(F)(F)F)C2)cc1-c1cnc(ON2CCOCC2)c(N2CCOCC2)c1.

What is the InChIKey of (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?

The InChIKey is YFFQSXLTNJSNRN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31F4N5O5/c1-17-12-20(27)21(32-25(36)34-4-11-39-23(16-34)26(28,29)30)14-19(17)18-13-22(33-2-7-37-8-3-33)24(31-15-18)40-35-5-9-38-10-6-35/h12-15,23H,2-11,16H2,1H3,(H,32,36)/t23-/m0/s1.

What are the key properties of (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?

(2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide has a molecular weight of 569.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide is sourced from PubChem (CID 167395781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).