(2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide

C23H25BrF2N4O2 — CID 59512012

IUPAC(2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide
SMILESCC1Cc2cc(NC(=O)[C@H]3CC(F)(F)CN3C(=O)Nc3ccc(Br)cc3)ccc2CN1C
InChIInChI=1S/C23H25BrF2N4O2/c1-14-9-16-10-19(6-3-15(16)12-29(14)2)27-21(31)20-11-23(25,26)13-30(20)22(32)28-18-7-4-17(24)5-8-18/h3-8,10,14,20H,9,11-13H2,1-2H3,(H,27,31)(H,28,32)/t14?,20-/m1/s1
InChIKeyQRQLYEJOGZLAIY-YBMSBYLISA-N
MW507.38 g/mol
LogP4.71
Rot. Bonds3

About (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide

(2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide (PubChem CID 59512012) has the molecular formula C23H25BrF2N4O2 and a molecular weight of 507.38 g/mol. Its IUPAC name is (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide
PubChem CID59512012
Molecular FormulaC23H25BrF2N4O2
Molecular Weight507.38 g/mol
Exact Mass506.11
IUPAC Name(2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide
SMILESCC1Cc2cc(NC(=O)[C@H]3CC(F)(F)CN3C(=O)Nc3ccc(Br)cc3)ccc2CN1C
InChIInChI=1S/C23H25BrF2N4O2/c1-14-9-16-10-19(6-3-15(16)12-29(14)2)27-21(31)20-11-23(25,26)13-30(20)22(32)28-18-7-4-17(24)5-8-18/h3-8,10,14,20H,9,11-13H2,1-2H3,(H,27,31)(H,28,32)/t14?,20-/m1/s1
InChIKeyQRQLYEJOGZLAIY-YBMSBYLISA-N
XLogP4.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide (CID 59512012) is (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide is CC1Cc2cc(NC(=O)[C@H]3CC(F)(F)CN3C(=O)Nc3ccc(Br)cc3)ccc2CN1C.
What is the InChIKey of (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide?
The InChIKey is QRQLYEJOGZLAIY-YBMSBYLISA-N. The full InChI is InChI=1S/C23H25BrF2N4O2/c1-14-9-16-10-19(6-3-15(16)12-29(14)2)27-21(31)20-11-23(25,26)13-30(20)22(32)28-18-7-4-17(24)5-8-18/h3-8,10,14,20H,9,11-13H2,1-2H3,(H,27,31)(H,28,32)/t14?,20-/m1/s1.
What are the key properties of (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide?
(2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide has a molecular weight of 507.38 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-(4-bromophenyl)-2-N-(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-4,4-difluoropyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 59512012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).