N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone

C30H37ClF3N7O2 — CID 167522425

About N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone (PubChem CID 167522425) has the molecular formula C30H37ClF3N7O2 and a molecular weight of 620.12 g/mol. Its IUPAC name is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone
• PubChem CID: 167522425
• Molecular Formula: C30H37ClF3N7O2
• Molecular Weight: 620.12 g/mol
• Exact Mass: 619.26
• IUPAC Name: N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone
• SMILES: CC(C)C.CC1CN(C(=O)CNc2cncc(C(F)(F)F)n2)CC1(C)C.N#CC(NC=O)c1cncc2cccc(Cl)c12
• InChI: InChI=1S/C14H19F3N4O.C12H8ClN3O.C4H10/c1-9-7-21(8-13(9,2)3)12(22)6-19-11-5-18-4-10(20-11)14(15,16)17;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;1-4(2)3/h4-5,9H,6-8H2,1-3H3,(H,19,20);1-3,5-7,11H,(H,16,17);4H,1-3H3
• InChIKey: NXAMGIFTZBXJRG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.12
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone?

The IUPAC name of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone (CID 167522425) is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone.

What is the SMILES notation for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone?

The canonical SMILES for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone is CC(C)C.CC1CN(C(=O)CNc2cncc(C(F)(F)F)n2)CC1(C)C.N#CC(NC=O)c1cncc2cccc(Cl)c12.

What is the InChIKey of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone?

The InChIKey is NXAMGIFTZBXJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O.C12H8ClN3O.C4H10/c1-9-7-21(8-13(9,2)3)12(22)6-19-11-5-18-4-10(20-11)14(15,16)17;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;1-4(2)3/h4-5,9H,6-8H2,1-3H3,(H,19,20);1-3,5-7,11H,(H,16,17);4H,1-3H3.

What are the key properties of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone?

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone has a molecular weight of 620.12 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 167522425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).