[[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate

C30H26ClF3N8O4 — CID 167431221

About [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate

[[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate (PubChem CID 167431221) has the molecular formula C30H26ClF3N8O4 and a molecular weight of 655.04 g/mol. Its IUPAC name is [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 167431221
• Molecular Formula: C30H26ClF3N8O4
• Molecular Weight: 655.04 g/mol
• Exact Mass: 654.17
• IUPAC Name: [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate
• SMILES: Cn1cc(-c2cnc(NCC3(c4ccc(Cl)cc4)CC3)c(=O)n2CC(=O)N(Cc2cc3cnccc3[nH]2)OC(=O)C(F)(F)F)cn1
• InChI: InChI=1S/C30H26ClF3N8O4/c1-40-14-19(12-38-40)24-13-36-26(37-17-29(7-8-29)20-2-4-21(31)5-3-20)27(44)41(24)16-25(43)42(46-28(45)30(32,33)34)15-22-10-18-11-35-9-6-23(18)39-22/h2-6,9-14,39H,7-8,15-17H2,1H3,(H,36,37)
• InChIKey: GYIFHDQEUPHDKB-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 140.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.04
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate (CID 167431221) is [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate is Cn1cc(-c2cnc(NCC3(c4ccc(Cl)cc4)CC3)c(=O)n2CC(=O)N(Cc2cc3cnccc3[nH]2)OC(=O)C(F)(F)F)cn1.

What is the InChIKey of [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate?

The InChIKey is GYIFHDQEUPHDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N8O4/c1-40-14-19(12-38-40)24-13-36-26(37-17-29(7-8-29)20-2-4-21(31)5-3-20)27(44)41(24)16-25(43)42(46-28(45)30(32,33)34)15-22-10-18-11-35-9-6-23(18)39-22/h2-6,9-14,39H,7-8,15-17H2,1H3,(H,36,37).

What are the key properties of [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate?

[[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 655.04 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[3-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 167431221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).