3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione

C28H29ClFN7O2 — CID 170961296

About 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione

3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione (PubChem CID 170961296) has the molecular formula C28H29ClFN7O2 and a molecular weight of 550.04 g/mol. Its IUPAC name is 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 170961296
• Molecular Formula: C28H29ClFN7O2
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.21
• IUPAC Name: 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione
• SMILES: CC(C)n1ccc(=O)n(Cc2cc3c(-c4cc(Cl)cc5ccn(CC6(F)CCNCC6)c45)ncnn3c2)c1=O
• InChI: InChI=1S/C28H29ClFN7O2/c1-18(2)35-10-4-24(38)36(27(35)39)14-19-11-23-25(32-17-33-37(23)15-19)22-13-21(29)12-20-3-9-34(26(20)22)16-28(30)5-7-31-8-6-28/h3-4,9-13,15,17-18,31H,5-8,14,16H2,1-2H3
• InChIKey: NBJIRCKFWOBNFN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione (CID 170961296) is 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione is CC(C)n1ccc(=O)n(Cc2cc3c(-c4cc(Cl)cc5ccn(CC6(F)CCNCC6)c45)ncnn3c2)c1=O.

What is the InChIKey of 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is NBJIRCKFWOBNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O2/c1-18(2)35-10-4-24(38)36(27(35)39)14-19-11-23-25(32-17-33-37(23)15-19)22-13-21(29)12-20-3-9-34(26(20)22)16-28(30)5-7-31-8-6-28/h3-4,9-13,15,17-18,31H,5-8,14,16H2,1-2H3.

What are the key properties of 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?

3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 550.04 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 170961296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).