(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

C29H27F3N6O3 — CID 130473896

About (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 130473896) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 130473896
• Molecular Formula: C29H27F3N6O3
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.21
• IUPAC Name: (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
• SMILES: Cc1noc([C@@H]2CC2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(Cc2ccncn2)CC3)n1
• InChI: InChI=1S/C29H27F3N6O3/c1-17-36-28(41-37-17)25-12-24(25)27(39)34-13-19-5-6-22(18-3-2-4-21(11-18)40-29(30,31)32)23-8-10-38(15-26(19)23)14-20-7-9-33-16-35-20/h2-7,9,11,16,24-25H,8,10,12-15H2,1H3,(H,34,39)/t24?,25-/m1/s1
• InChIKey: UXKSHHJTNWCECE-WUBHUQEYSA-N
• XLogP: 4.71
• TPSA: 106.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (CID 130473896) is (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is Cc1noc([C@@H]2CC2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(Cc2ccncn2)CC3)n1.

What is the InChIKey of (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?

The InChIKey is UXKSHHJTNWCECE-WUBHUQEYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-17-36-28(41-37-17)25-12-24(25)27(39)34-13-19-5-6-22(18-3-2-4-21(11-18)40-29(30,31)32)23-8-10-38(15-26(19)23)14-20-7-9-33-16-35-20/h2-7,9,11,16,24-25H,8,10,12-15H2,1H3,(H,34,39)/t24?,25-/m1/s1.

What are the key properties of (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?

(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 130473896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).