[1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid

C23H22F4N6O3 — CID 70984154

About [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid

[1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 70984154) has the molecular formula C23H22F4N6O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 70984154
• Molecular Formula: C23H22F4N6O3
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.17
• IUPAC Name: [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid
• SMILES: COc1cc2nc(C=NNc3ccc([C@@H](N4CCC(NC(=O)O)C4)C(F)(F)F)cn3)ccc2cc1F
• InChI: InChI=1S/C23H22F4N6O3/c1-36-19-9-18-13(8-17(19)24)2-4-15(30-18)11-29-32-20-5-3-14(10-28-20)21(23(25,26)27)33-7-6-16(12-33)31-22(34)35/h2-5,8-11,16,21,31H,6-7,12H2,1H3,(H,28,32)(H,34,35)/t16?,21-/m1/s1
• InChIKey: VVACMALDAXTQKM-CAWMZFRYSA-N
• XLogP: 4.17
• TPSA: 111.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid (CID 70984154) is [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid is COc1cc2nc(C=NNc3ccc([C@@H](N4CCC(NC(=O)O)C4)C(F)(F)F)cn3)ccc2cc1F.

What is the InChIKey of [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is VVACMALDAXTQKM-CAWMZFRYSA-N. The full InChI is InChI=1S/C23H22F4N6O3/c1-36-19-9-18-13(8-17(19)24)2-4-15(30-18)11-29-32-20-5-3-14(10-28-20)21(23(25,26)27)33-7-6-16(12-33)31-22(34)35/h2-5,8-11,16,21,31H,6-7,12H2,1H3,(H,28,32)(H,34,35)/t16?,21-/m1/s1.

What are the key properties of [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid?

[1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 506.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R)-2,2,2-trifluoro-1-[6-[2-[(6-fluoro-7-methoxyquinolin-2-yl)methylidene]hydrazinyl]-3-pyridinyl]ethyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 70984154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).