4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C25H26ClFN4O4S — CID 158976873

About 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 158976873) has the molecular formula C25H26ClFN4O4S and a molecular weight of 533.03 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 158976873
• Molecular Formula: C25H26ClFN4O4S
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.13
• IUPAC Name: 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COC[C@@H]1CCCN1CC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)c(F)c1Cl
• InChI: InChI=1S/C25H26ClFN4O4S/c1-33-13-14-4-3-9-31(14)12-22(36)30-17-5-6-20(24(27)23(17)26)35-19-7-8-29-18-11-21(34-2)16(25(28)32)10-15(18)19/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H2,28,32)(H,30,36)/t14-/m0/s1
• InChIKey: TXRKSJGKLDTSPJ-AWEZNQCLSA-N
• XLogP: 4.78
• TPSA: 98.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 158976873) is 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The canonical SMILES for 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COC[C@@H]1CCCN1CC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)c(F)c1Cl.

What is the InChIKey of 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The InChIKey is TXRKSJGKLDTSPJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H26ClFN4O4S/c1-33-13-14-4-3-9-31(14)12-22(36)30-17-5-6-20(24(27)23(17)26)35-19-7-8-29-18-11-21(34-2)16(25(28)32)10-15(18)19/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H2,28,32)(H,30,36)/t14-/m0/s1.

What are the key properties of 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 533.03 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 158976873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).