1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea

C24H25N7O4 — CID 121435343

About 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea

1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea (PubChem CID 121435343) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea.

Molecular Properties

• Compound Name: 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea
• PubChem CID: 121435343
• Molecular Formula: C24H25N7O4
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.20
• IUPAC Name: 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea
• SMILES: N#Cc1ccc(NC(=O)Nc2cc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnn3c2)cc1
• InChI: InChI=1S/C24H25N7O4/c25-12-16-1-5-18(6-2-16)27-23(34)28-19-11-20-22(33)30(15-26-31(20)13-19)14-24(35)7-9-29(10-8-24)21(32)17-3-4-17/h1-2,5-6,11,13,15,17,35H,3-4,7-10,14H2,(H2,27,28,34)
• InChIKey: PWTBWVGACZVNTD-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 144.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea?

The IUPAC name of 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea (CID 121435343) is 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea.

What is the SMILES notation for 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea?

The canonical SMILES for 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea is N#Cc1ccc(NC(=O)Nc2cc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnn3c2)cc1.

What is the InChIKey of 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea?

The InChIKey is PWTBWVGACZVNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4/c25-12-16-1-5-18(6-2-16)27-23(34)28-19-11-20-22(33)30(15-26-31(20)13-19)14-24(35)7-9-29(10-8-24)21(32)17-3-4-17/h1-2,5-6,11,13,15,17,35H,3-4,7-10,14H2,(H2,27,28,34).

What are the key properties of 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea?

1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea has a molecular weight of 475.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea is sourced from PubChem (CID 121435343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).