[(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid

C24H24F4N6O3 — CID 89158580

IUPAC[(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCOc1cc(F)cc2ccc(/C=N/Nc3ccc(C(N4CC[C@](C)(NC(=O)O)C4)C(F)(F)F)cn3)nc12
InChIInChI=1S/C24H24F4N6O3/c1-23(32-22(35)36)7-8-34(13-23)21(24(26,27)28)15-4-6-19(29-11-15)33-30-12-17-5-3-14-9-16(25)10-18(37-2)20(14)31-17/h3-6,9-12,21,32H,7-8,13H2,1-2H3,(H,29,33)(H,35,36)/b30-12+/t21?,23-/m0/s1
InChIKeyUUIDGCXFCSZNQT-XGJZPEKGSA-N
MW520.49 g/mol
LogP4.56
Rot. Bonds7

About [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid

[(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 89158580) has the molecular formula C24H24F4N6O3 and a molecular weight of 520.49 g/mol. Its IUPAC name is [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid
PubChem CID89158580
Molecular FormulaC24H24F4N6O3
Molecular Weight520.49 g/mol
Exact Mass520.18
IUPAC Name[(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCOc1cc(F)cc2ccc(/C=N/Nc3ccc(C(N4CC[C@](C)(NC(=O)O)C4)C(F)(F)F)cn3)nc12
InChIInChI=1S/C24H24F4N6O3/c1-23(32-22(35)36)7-8-34(13-23)21(24(26,27)28)15-4-6-19(29-11-15)33-30-12-17-5-3-14-9-16(25)10-18(37-2)20(14)31-17/h3-6,9-12,21,32H,7-8,13H2,1-2H3,(H,29,33)(H,35,36)/b30-12+/t21?,23-/m0/s1
InChIKeyUUIDGCXFCSZNQT-XGJZPEKGSA-N
XLogP4.56
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid (CID 89158580) is [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid is COc1cc(F)cc2ccc(/C=N/Nc3ccc(C(N4CC[C@](C)(NC(=O)O)C4)C(F)(F)F)cn3)nc12.
What is the InChIKey of [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is UUIDGCXFCSZNQT-XGJZPEKGSA-N. The full InChI is InChI=1S/C24H24F4N6O3/c1-23(32-22(35)36)7-8-34(13-23)21(24(26,27)28)15-4-6-19(29-11-15)33-30-12-17-5-3-14-9-16(25)10-18(37-2)20(14)31-17/h3-6,9-12,21,32H,7-8,13H2,1-2H3,(H,29,33)(H,35,36)/b30-12+/t21?,23-/m0/s1.
What are the key properties of [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid?
[(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 520.49 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-1-[2,2,2-trifluoro-1-[6-[(2E)-2-[(6-fluoro-8-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 89158580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).