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

C29H30BrF6N7O3 — CID 178139851

IUPAC(2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]propanamide
SMILESCN1CCC(n2cc(C(F)(F)F)nc2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(Br)ccc(F)c3C2=O)C1=O
InChIInChI=1S/C29H30BrF6N7O3/c1-28(2,11-22-38-21(29(34,35)36)14-42(22)19-7-8-40(3)25(19)45)39-24(44)20(10-15-12-37-43(13-15)27(32)33)41-9-6-16-17(30)4-5-18(31)23(16)26(41)46/h4-5,12-14,19-20,27H,6-11H2,1-3H3,(H,39,44)/t19?,20-/m1/s1
InChIKeyBJSMXPSORZPEBP-GFOWMXPYSA-N
MW718.50 g/mol
LogP4.55
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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]propanamide (PubChem CID 178139851) has the molecular formula C29H30BrF6N7O3 and a molecular weight of 718.50 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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]propanamide
PubChem CID178139851
Molecular FormulaC29H30BrF6N7O3
Molecular Weight718.50 g/mol
Exact Mass717.15
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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]propanamide
SMILESCN1CCC(n2cc(C(F)(F)F)nc2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(Br)ccc(F)c3C2=O)C1=O
InChIInChI=1S/C29H30BrF6N7O3/c1-28(2,11-22-38-21(29(34,35)36)14-42(22)19-7-8-40(3)25(19)45)39-24(44)20(10-15-12-37-43(13-15)27(32)33)41-9-6-16-17(30)4-5-18(31)23(16)26(41)46/h4-5,12-14,19-20,27H,6-11H2,1-3H3,(H,39,44)/t19?,20-/m1/s1
InChIKeyBJSMXPSORZPEBP-GFOWMXPYSA-N
XLogP4.55
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-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-[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]propanamide (CID 178139851) is (2R)-2-(5-bromo-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]propanamide is CN1CCC(n2cc(C(F)(F)F)nc2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(Br)ccc(F)c3C2=O)C1=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-[2-methyl-1-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]propanamide?
The InChIKey is BJSMXPSORZPEBP-GFOWMXPYSA-N. The full InChI is InChI=1S/C29H30BrF6N7O3/c1-28(2,11-22-38-21(29(34,35)36)14-42(22)19-7-8-40(3)25(19)45)39-24(44)20(10-15-12-37-43(13-15)27(32)33)41-9-6-16-17(30)4-5-18(31)23(16)26(41)46/h4-5,12-14,19-20,27H,6-11H2,1-3H3,(H,39,44)/t19?,20-/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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]propanamide has a molecular weight of 718.50 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[1-(1-methyl-2-oxopyrrolidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]propanamide is sourced from PubChem (CID 178139851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).