N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide

C30H36FN7O3 — CID 162779182

About N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide

N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide (PubChem CID 162779182) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide
• PubChem CID: 162779182
• Molecular Formula: C30H36FN7O3
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.29
• IUPAC Name: N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc3c(c2)CCN(C(C)C)C3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F
• InChI: InChI=1S/C30H36FN7O3/c1-19(2)36-11-10-22-12-21(6-7-23(22)16-36)15-37-17-25(26(34-37)18-40-4)30(39)32-13-24-27(38-14-20(3)33-35-38)8-9-28(41-5)29(24)31/h6-9,12,14,17,19H,10-11,13,15-16,18H2,1-5H3,(H,32,39)
• InChIKey: IFAGTPYLDZYVOR-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide (CID 162779182) is N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc3c(c2)CCN(C(C)C)C3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F.

What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide?

The InChIKey is IFAGTPYLDZYVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-19(2)36-11-10-22-12-21(6-7-23(22)16-36)15-37-17-25(26(34-37)18-40-4)30(39)32-13-24-27(38-14-20(3)33-35-38)8-9-28(41-5)29(24)31/h6-9,12,14,17,19H,10-11,13,15-16,18H2,1-5H3,(H,32,39).

What are the key properties of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide?

N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162779182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).