N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide

C23H22F3N9O — CID 121366572

About N-[(1-amino-7-fluoroisoquinolin-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-7-fluoroisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 121366572) has the molecular formula C23H22F3N9O and a molecular weight of 497.49 g/mol. Its IUPAC name is N-[(1-amino-7-fluoroisoquinolin-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-7-fluoroisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 121366572
• Molecular Formula: C23H22F3N9O
• Molecular Weight: 497.49 g/mol
• Exact Mass: 497.19
• IUPAC Name: N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
• SMILES: Cc1nc(C(=O)NCc2cc3ccnc(N)c3cc2F)nn1Cc1cnc(N2CCC(F)(F)C2)nc1
• InChI: InChI=1S/C23H22F3N9O/c1-13-32-20(21(36)29-10-16-6-15-2-4-28-19(27)17(15)7-18(16)24)33-35(13)11-14-8-30-22(31-9-14)34-5-3-23(25,26)12-34/h2,4,6-9H,3,5,10-12H2,1H3,(H2,27,28)(H,29,36)
• InChIKey: XRBHPIPDPNWBEC-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.49
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-7-fluoroisoquinolin-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-7-fluoroisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 121366572) is N-[(1-amino-7-fluoroisoquinolin-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-7-fluoroisoquinolin-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-7-fluoroisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCc2cc3ccnc(N)c3cc2F)nn1Cc1cnc(N2CCC(F)(F)C2)nc1.

What is the InChIKey of N-[(1-amino-7-fluoroisoquinolin-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 XRBHPIPDPNWBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O/c1-13-32-20(21(36)29-10-16-6-15-2-4-28-19(27)17(15)7-18(16)24)33-35(13)11-14-8-30-22(31-9-14)34-5-3-23(25,26)12-34/h2,4,6-9H,3,5,10-12H2,1H3,(H2,27,28)(H,29,36).

What are the key properties of N-[(1-amino-7-fluoroisoquinolin-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-7-fluoroisoquinolin-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 497.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-7-fluoroisoquinolin-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 121366572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).