1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

C27H27FN8O4 — CID 91567682

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

1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 91567682) has the molecular formula C27H27FN8O4 and a molecular weight of 546.56 g/mol. Its IUPAC name is 1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
• PubChem CID: 91567682
• Molecular Formula: C27H27FN8O4
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.21
• IUPAC Name: 1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
• SMILES: COc1c(F)cc(N2CCOCC2)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCc3cccnc3)nn2)c1
• InChI: InChI=1S/C27H27FN8O4/c1-17-24(36-16-23(33-34-36)27(38)31-14-18-4-3-5-29-13-18)10-19(15-30-17)32-26(37)21-11-20(12-22(28)25(21)39-2)35-6-8-40-9-7-35/h3-5,10-13,15-16H,6-9,14H2,1-2H3,(H,31,38)(H,32,37)
• InChIKey: XOSDURLOZVPKJB-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 136.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	2.53
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-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 91567682) is 1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is COc1c(F)cc(N2CCOCC2)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCc3cccnc3)nn2)c1.

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

The InChIKey is XOSDURLOZVPKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O4/c1-17-24(36-16-23(33-34-36)27(38)31-14-18-4-3-5-29-13-18)10-19(15-30-17)32-26(37)21-11-20(12-22(28)25(21)39-2)35-6-8-40-9-7-35/h3-5,10-13,15-16H,6-9,14H2,1-2H3,(H,31,38)(H,32,37).

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

1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 546.56 g/mol, XLogP of 2.53, 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-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 91567682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).