(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

C29H27BrF6N8O2 — CID 178139773

IUPAC(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(Br)ccc(F)c3C2=O)cn1
InChIInChI=1S/C29H27BrF6N8O2/c1-15-37-11-17(12-38-15)21-9-23(29(34,35)36)41-44(21)14-28(2,3)40-25(45)22(8-16-10-39-43(13-16)27(32)33)42-7-6-18-19(30)4-5-20(31)24(18)26(42)46/h4-5,9-13,22,27H,6-8,14H2,1-3H3,(H,40,45)/t22-/m1/s1
InChIKeyUNUVCORDPGOICO-JOCHJYFZSA-N
MW713.48 g/mol
LogP5.37
Rot. Bonds9

About (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (PubChem CID 178139773) has the molecular formula C29H27BrF6N8O2 and a molecular weight of 713.48 g/mol. Its IUPAC name is (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
PubChem CID178139773
Molecular FormulaC29H27BrF6N8O2
Molecular Weight713.48 g/mol
Exact Mass712.13
IUPAC Name(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(Br)ccc(F)c3C2=O)cn1
InChIInChI=1S/C29H27BrF6N8O2/c1-15-37-11-17(12-38-15)21-9-23(29(34,35)36)41-44(21)14-28(2,3)40-25(45)22(8-16-10-39-43(13-16)27(32)33)42-7-6-18-19(30)4-5-20(31)24(18)26(42)46/h4-5,9-13,22,27H,6-8,14H2,1-3H3,(H,40,45)/t22-/m1/s1
InChIKeyUNUVCORDPGOICO-JOCHJYFZSA-N
XLogP5.37
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
The IUPAC name of (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (CID 178139773) is (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
The canonical SMILES for (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is Cc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(Br)ccc(F)c3C2=O)cn1.
What is the InChIKey of (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
The InChIKey is UNUVCORDPGOICO-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H27BrF6N8O2/c1-15-37-11-17(12-38-15)21-9-23(29(34,35)36)41-44(21)14-28(2,3)40-25(45)22(8-16-10-39-43(13-16)27(32)33)42-7-6-18-19(30)4-5-20(31)24(18)26(42)46/h4-5,9-13,22,27H,6-8,14H2,1-3H3,(H,40,45)/t22-/m1/s1.
What are the key properties of (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide has a molecular weight of 713.48 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 178139773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).