1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

C28H31ClFN7O3 — CID 162779150

About 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 162779150) has the molecular formula C28H31ClFN7O3 and a molecular weight of 568.05 g/mol. Its IUPAC name is 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
• PubChem CID: 162779150
• Molecular Formula: C28H31ClFN7O3
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.22
• IUPAC Name: 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc3c(c2Cl)CCN(C)C3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F
• InChI: InChI=1S/C28H31ClFN7O3/c1-17-12-37(34-32-17)24-7-8-25(40-4)27(30)21(24)11-31-28(38)22-15-36(33-23(22)16-39-3)14-19-6-5-18-13-35(2)10-9-20(18)26(19)29/h5-8,12,15H,9-11,13-14,16H2,1-4H3,(H,31,38)
• InChIKey: HFDKBGVQWDMCTC-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (CID 162779150) is 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is COCc1nn(Cc2ccc3c(c2Cl)CCN(C)C3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F.

What is the InChIKey of 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

The InChIKey is HFDKBGVQWDMCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O3/c1-17-12-37(34-32-17)24-7-8-25(40-4)27(30)21(24)11-31-28(38)22-15-36(33-23(22)16-39-3)14-19-6-5-18-13-35(2)10-9-20(18)26(19)29/h5-8,12,15H,9-11,13-14,16H2,1-4H3,(H,31,38).

What are the key properties of 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?

1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 568.05 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 162779150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).