1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea

C24H29ClN6O4 — CID 169489975

About 1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea

1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea (PubChem CID 169489975) has the molecular formula C24H29ClN6O4 and a molecular weight of 500.99 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea
• PubChem CID: 169489975
• Molecular Formula: C24H29ClN6O4
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.19
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea
• SMILES: O=C(NCc1ccc(Cl)cc1)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O
• InChI: InChI=1S/C24H29ClN6O4/c25-18-5-1-16(2-6-18)12-26-23(34)28-19-11-20-22(33)30(15-27-31(20)13-19)14-24(35)7-9-29(10-8-24)21(32)17-3-4-17/h1-2,5-6,11,13,17,27,35H,3-4,7-10,12,14-15H2,(H2,26,28,34)
• InChIKey: QPAZTLAMCYRNCC-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 118.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea (CID 169489975) is 1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea.

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

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea is O=C(NCc1ccc(Cl)cc1)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O.

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

The InChIKey is QPAZTLAMCYRNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O4/c25-18-5-1-16(2-6-18)12-26-23(34)28-19-11-20-22(33)30(15-27-31(20)13-19)14-24(35)7-9-29(10-8-24)21(32)17-3-4-17/h1-2,5-6,11,13,17,27,35H,3-4,7-10,12,14-15H2,(H2,26,28,34).

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

1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea has a molecular weight of 500.99 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea is sourced from PubChem (CID 169489975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).