(3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C24H22ClF3N6O3 — CID 20680579

IUPAC(3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ccnc2cc(CN3CC[C@H](NCc4nc5ccc(Cl)cc5[nH]4)C3=O)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN6O.C2HF3O2/c23-14-2-4-17-20(10-14)28-21(27-17)11-26-18-6-8-29(22(18)30)12-13-1-3-15-16(24)5-7-25-19(15)9-13;3-2(4,5)1(6)7/h1-5,7,9-10,18,26H,6,8,11-12H2,(H2,24,25)(H,27,28);(H,6,7)/t18-;/m0./s1
InChIKeyRXIHWTLOMPVWDM-FERBBOLQSA-N
MW534.93 g/mol
LogP3.87
Rot. Bonds5

About (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 20680579) has the molecular formula C24H22ClF3N6O3 and a molecular weight of 534.93 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID20680579
Molecular FormulaC24H22ClF3N6O3
Molecular Weight534.93 g/mol
Exact Mass534.14
IUPAC Name(3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ccnc2cc(CN3CC[C@H](NCc4nc5ccc(Cl)cc5[nH]4)C3=O)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN6O.C2HF3O2/c23-14-2-4-17-20(10-14)28-21(27-17)11-26-18-6-8-29(22(18)30)12-13-1-3-15-16(24)5-7-25-19(15)9-13;3-2(4,5)1(6)7/h1-5,7,9-10,18,26H,6,8,11-12H2,(H2,24,25)(H,27,28);(H,6,7)/t18-;/m0./s1
InChIKeyRXIHWTLOMPVWDM-FERBBOLQSA-N
XLogP3.87
TPSA137.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.93
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 20680579) is (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Nc1ccnc2cc(CN3CC[C@H](NCc4nc5ccc(Cl)cc5[nH]4)C3=O)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RXIHWTLOMPVWDM-FERBBOLQSA-N. The full InChI is InChI=1S/C22H21ClN6O.C2HF3O2/c23-14-2-4-17-20(10-14)28-21(27-17)11-26-18-6-8-29(22(18)30)12-13-1-3-15-16(24)5-7-25-19(15)9-13;3-2(4,5)1(6)7/h1-5,7,9-10,18,26H,6,8,11-12H2,(H2,24,25)(H,27,28);(H,6,7)/t18-;/m0./s1.
What are the key properties of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 534.93 g/mol, XLogP of 3.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20680579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).