(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide

C31H31BrF6N8O3 — CID 178139509

IUPAC(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1-c1cnc(C(C)(C)O)nc1)NC(=O)[C@@H](Cc1cnn(C(F)F)c1)N1CCc2c(Br)ccc(F)c2C1=O
InChIInChI=1S/C31H31BrF6N8O3/c1-29(2,15-46-21(10-23(43-46)31(36,37)38)17-12-39-27(40-13-17)30(3,4)49)42-25(47)22(9-16-11-41-45(14-16)28(34)35)44-8-7-18-19(32)5-6-20(33)24(18)26(44)48/h5-6,10-14,22,28,49H,7-9,15H2,1-4H3,(H,42,47)/t22-/m1/s1
InChIKeyRGHUSJGXPLWQNE-JOCHJYFZSA-N
MW757.53 g/mol
LogP5.28
Rot. Bonds10

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

(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide (PubChem CID 178139509) has the molecular formula C31H31BrF6N8O3 and a molecular weight of 757.53 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-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide
PubChem CID178139509
Molecular FormulaC31H31BrF6N8O3
Molecular Weight757.53 g/mol
Exact Mass756.16
IUPAC Name(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1-c1cnc(C(C)(C)O)nc1)NC(=O)[C@@H](Cc1cnn(C(F)F)c1)N1CCc2c(Br)ccc(F)c2C1=O
InChIInChI=1S/C31H31BrF6N8O3/c1-29(2,15-46-21(10-23(43-46)31(36,37)38)17-12-39-27(40-13-17)30(3,4)49)42-25(47)22(9-16-11-41-45(14-16)28(34)35)44-8-7-18-19(32)5-6-20(33)24(18)26(44)48/h5-6,10-14,22,28,49H,7-9,15H2,1-4H3,(H,42,47)/t22-/m1/s1
InChIKeyRGHUSJGXPLWQNE-JOCHJYFZSA-N
XLogP5.28
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.53
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide (CID 178139509) is (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-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-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide is CC(C)(Cn1nc(C(F)(F)F)cc1-c1cnc(C(C)(C)O)nc1)NC(=O)[C@@H](Cc1cnn(C(F)F)c1)N1CCc2c(Br)ccc(F)c2C1=O.
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-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide?
The InChIKey is RGHUSJGXPLWQNE-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H31BrF6N8O3/c1-29(2,15-46-21(10-23(43-46)31(36,37)38)17-12-39-27(40-13-17)30(3,4)49)42-25(47)22(9-16-11-41-45(14-16)28(34)35)44-8-7-18-19(32)5-6-20(33)24(18)26(44)48/h5-6,10-14,22,28,49H,7-9,15H2,1-4H3,(H,42,47)/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-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide?
(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide has a molecular weight of 757.53 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide is sourced from PubChem (CID 178139509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).