N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

C27H25F2N7O2 — CID 121366256

About N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 121366256) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
• PubChem CID: 121366256
• Molecular Formula: C27H25F2N7O2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc(Cn3cc(F)cn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1F
• InChI: InChI=1S/C27H25F2N7O2/c1-38-16-24-23(27(37)32-10-19-6-7-22-21(25(19)29)8-9-31-26(22)30)15-36(34-24)13-18-4-2-17(3-5-18)12-35-14-20(28)11-33-35/h2-9,11,14-15H,10,12-13,16H2,1H3,(H2,30,31)(H,32,37)
• InChIKey: FNUPGZZHLGKHHW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 112.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (CID 121366256) is N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3cc(F)cn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1F.

What is the InChIKey of N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The InChIKey is FNUPGZZHLGKHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-38-16-24-23(27(37)32-10-19-6-7-22-21(25(19)29)8-9-31-26(22)30)15-36(34-24)13-18-4-2-17(3-5-18)12-35-14-20(28)11-33-35/h2-9,11,14-15H,10,12-13,16H2,1H3,(H2,30,31)(H,32,37).

What are the key properties of N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121366256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).