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

C28H26BrF4N7O2S — CID 178139645

IUPAC(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnsc2)N2CCc3c(Br)ccc(F)c3C2=O)cn1
InChIInChI=1S/C28H26BrF4N7O2S/c1-15-34-11-17(12-35-15)21-9-23(28(31,32)33)38-40(21)14-27(2,3)37-25(41)22(8-16-10-36-43-13-16)39-7-6-18-19(29)4-5-20(30)24(18)26(39)42/h4-5,9-13,22H,6-8,14H2,1-3H3,(H,37,41)/t22-/m1/s1
InChIKeyJJJHMPZCKQJNHV-JOCHJYFZSA-N
MW680.53 g/mol
LogP5.23
Rot. Bonds8

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

(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide (PubChem CID 178139645) has the molecular formula C28H26BrF4N7O2S and a molecular weight of 680.53 g/mol. Its IUPAC name is (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide
PubChem CID178139645
Molecular FormulaC28H26BrF4N7O2S
Molecular Weight680.53 g/mol
Exact Mass679.10
IUPAC Name(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnsc2)N2CCc3c(Br)ccc(F)c3C2=O)cn1
InChIInChI=1S/C28H26BrF4N7O2S/c1-15-34-11-17(12-35-15)21-9-23(28(31,32)33)38-40(21)14-27(2,3)37-25(41)22(8-16-10-36-43-13-16)39-7-6-18-19(29)4-5-20(30)24(18)26(39)42/h4-5,9-13,22H,6-8,14H2,1-3H3,(H,37,41)/t22-/m1/s1
InChIKeyJJJHMPZCKQJNHV-JOCHJYFZSA-N
XLogP5.23
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.53
LogP ≤ 55.23
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)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide?
The IUPAC name of (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide (CID 178139645) is (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide is Cc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnsc2)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)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide?
The InChIKey is JJJHMPZCKQJNHV-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26BrF4N7O2S/c1-15-34-11-17(12-35-15)21-9-23(28(31,32)33)38-40(21)14-27(2,3)37-25(41)22(8-16-10-36-43-13-16)39-7-6-18-19(29)4-5-20(30)24(18)26(39)42/h4-5,9-13,22H,6-8,14H2,1-3H3,(H,37,41)/t22-/m1/s1.
What are the key properties of (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide?
(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide has a molecular weight of 680.53 g/mol, XLogP of 5.23, 8 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)-N-[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1,2-thiazol-4-yl)propanamide is sourced from PubChem (CID 178139645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).