1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

C25H30FN7O4 — CID 69186900

About 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 69186900) has the molecular formula C25H30FN7O4 and a molecular weight of 511.56 g/mol. Its IUPAC name is 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
• PubChem CID: 69186900
• Molecular Formula: C25H30FN7O4
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.23
• IUPAC Name: 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
• SMILES: COc1c(F)cc(N2CCOCC2)cc1Nc1cnc(C)c(-n2cc(C(=O)NCC3CCCO3)nn2)c1
• InChI: InChI=1S/C25H30FN7O4/c1-16-23(33-15-22(30-31-33)25(34)28-14-19-4-3-7-37-19)10-17(13-27-16)29-21-12-18(11-20(26)24(21)35-2)32-5-8-36-9-6-32/h10-13,15,19,29H,3-9,14H2,1-2H3,(H,28,34)
• InChIKey: SWQSTXJMURZIFC-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 69186900) is 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is COc1c(F)cc(N2CCOCC2)cc1Nc1cnc(C)c(-n2cc(C(=O)NCC3CCCO3)nn2)c1.

What is the InChIKey of 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?

The InChIKey is SWQSTXJMURZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O4/c1-16-23(33-15-22(30-31-33)25(34)28-14-19-4-3-7-37-19)10-17(13-27-16)29-21-12-18(11-20(26)24(21)35-2)32-5-8-36-9-6-32/h10-13,15,19,29H,3-9,14H2,1-2H3,(H,28,34).

What are the key properties of 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?

1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-fluoro-2-methoxy-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 69186900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).