N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide

C24H25F2N9O2 — CID 121366639

About N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 121366639) has the molecular formula C24H25F2N9O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 121366639
• Molecular Formula: C24H25F2N9O2
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
• SMILES: COc1c(CNC(=O)c2nc(C)n(Cc3cnc(N4CCC(F)(F)C4)nc3)n2)ccc2c(N)nccc12
• InChI: InChI=1S/C24H25F2N9O2/c1-14-32-21(22(36)29-11-16-3-4-18-17(19(16)37-2)5-7-28-20(18)27)33-35(14)12-15-9-30-23(31-10-15)34-8-6-24(25,26)13-34/h3-5,7,9-10H,6,8,11-13H2,1-2H3,(H2,27,28)(H,29,36)
• InChIKey: FBSSSZZCVJCCGV-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 136.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 121366639) is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide is COc1c(CNC(=O)c2nc(C)n(Cc3cnc(N4CCC(F)(F)C4)nc3)n2)ccc2c(N)nccc12.

What is the InChIKey of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?

The InChIKey is FBSSSZZCVJCCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O2/c1-14-32-21(22(36)29-11-16-3-4-18-17(19(16)37-2)5-7-28-20(18)27)33-35(14)12-15-9-30-23(31-10-15)34-8-6-24(25,26)13-34/h3-5,7,9-10H,6,8,11-13H2,1-2H3,(H2,27,28)(H,29,36).

What are the key properties of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).