[1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

C25H24F3N7O2 — CID 129017374

About [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

[1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (PubChem CID 129017374) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
• PubChem CID: 129017374
• Molecular Formula: C25H24F3N7O2
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
• SMILES: Nc1nccc2cc(CNC(=O)Oc3cn(Cc4ccc(N5CCCC5)nc4)nc3C(F)(F)F)ccc12
• InChI: InChI=1S/C25H24F3N7O2/c26-25(27,28)22-20(15-35(33-22)14-17-4-6-21(31-13-17)34-9-1-2-10-34)37-24(36)32-12-16-3-5-19-18(11-16)7-8-30-23(19)29/h3-8,11,13,15H,1-2,9-10,12,14H2,(H2,29,30)(H,32,36)
• InChIKey: SAFHIKYSRAGZIO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?

The IUPAC name of [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (CID 129017374) is [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.

What is the SMILES notation for [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?

The canonical SMILES for [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is Nc1nccc2cc(CNC(=O)Oc3cn(Cc4ccc(N5CCCC5)nc4)nc3C(F)(F)F)ccc12.

What is the InChIKey of [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?

The InChIKey is SAFHIKYSRAGZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c26-25(27,28)22-20(15-35(33-22)14-17-4-6-21(31-13-17)34-9-1-2-10-34)37-24(36)32-12-16-3-5-19-18(11-16)7-8-30-23(19)29/h3-8,11,13,15H,1-2,9-10,12,14H2,(H2,29,30)(H,32,36).

What are the key properties of [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?

[1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate has a molecular weight of 511.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is sourced from PubChem (CID 129017374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).