2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C28H23FN8O — CID 67086251

About 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 67086251) has the molecular formula C28H23FN8O and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 67086251
• Molecular Formula: C28H23FN8O
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccn3ncnc(N)c23)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C28H23FN8O/c1-17(20-6-8-22(29)9-7-20)36-28(38)24-12-19(13-30)15-33-27(24)32-14-18-2-4-21(5-3-18)23-10-11-37-25(23)26(31)34-16-35-37/h2-12,15-17H,14H2,1H3,(H,32,33)(H,36,38)(H2,31,34,35)/t17-/m0/s1
• InChIKey: RPQNHVHSLKAGOA-KRWDZBQOSA-N
• XLogP: 4.49
• TPSA: 134.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 67086251) is 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccn3ncnc(N)c23)cc1)c1ccc(F)cc1.

What is the InChIKey of 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is RPQNHVHSLKAGOA-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H23FN8O/c1-17(20-6-8-22(29)9-7-20)36-28(38)24-12-19(13-30)15-33-27(24)32-14-18-2-4-21(5-3-18)23-10-11-37-25(23)26(31)34-16-35-37/h2-12,15-17H,14H2,1H3,(H,32,33)(H,36,38)(H2,31,34,35)/t17-/m0/s1.

What are the key properties of 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 67086251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).