N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

C28H33F3N6O2 — CID 170538519

About N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 170538519) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 170538519
• Molecular Formula: C28H33F3N6O2
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: Cc1cc2cnc(NC(=O)C3CC3c3cnn(C)c3C(F)(F)F)cc2cc1N1CCN([C@]2(C)CCOC2)CC1
• InChI: InChI=1S/C28H33F3N6O2/c1-17-10-19-14-32-24(34-26(38)21-13-20(21)22-15-33-35(3)25(22)28(29,30)31)12-18(19)11-23(17)36-5-7-37(8-6-36)27(2)4-9-39-16-27/h10-12,14-15,20-21H,4-9,13,16H2,1-3H3,(H,32,34,38)/t20?,21?,27-/m1/s1
• InChIKey: WZDAPNUEZBBEOV-WJLLHHSZSA-N
• XLogP: 4.34
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 170538519) is N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is Cc1cc2cnc(NC(=O)C3CC3c3cnn(C)c3C(F)(F)F)cc2cc1N1CCN([C@]2(C)CCOC2)CC1.

What is the InChIKey of N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

The InChIKey is WZDAPNUEZBBEOV-WJLLHHSZSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c1-17-10-19-14-32-24(34-26(38)21-13-20(21)22-15-33-35(3)25(22)28(29,30)31)12-18(19)11-23(17)36-5-7-37(8-6-36)27(2)4-9-39-16-27/h10-12,14-15,20-21H,4-9,13,16H2,1-3H3,(H,32,34,38)/t20?,21?,27-/m1/s1.

What are the key properties of N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 170538519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).