4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C22H19ClF2N4O3S — CID 134334082

IUPAC4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)N4CC[C@@H](F)C4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C22H19ClF2N4O3S/c1-31-18-9-15-12(8-13(18)21(26)30)16(4-6-27-15)32-17-3-2-14(19(23)20(17)25)28-22(33)29-7-5-11(24)10-29/h2-4,6,8-9,11H,5,7,10H2,1H3,(H2,26,30)(H,28,33)/t11-/m1/s1
InChIKeyPLBHTWOXJDNGLX-LLVKDONJSA-N
MW492.94 g/mol
LogP4.67
Rot. Bonds5

About 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134334082) has the molecular formula C22H19ClF2N4O3S and a molecular weight of 492.94 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134334082
Molecular FormulaC22H19ClF2N4O3S
Molecular Weight492.94 g/mol
Exact Mass492.08
IUPAC Name4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)N4CC[C@@H](F)C4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C22H19ClF2N4O3S/c1-31-18-9-15-12(8-13(18)21(26)30)16(4-6-27-15)32-17-3-2-14(19(23)20(17)25)28-22(33)29-7-5-11(24)10-29/h2-4,6,8-9,11H,5,7,10H2,1H3,(H2,26,30)(H,28,33)/t11-/m1/s1
InChIKeyPLBHTWOXJDNGLX-LLVKDONJSA-N
XLogP4.67
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
4-[3-chloro-2-fluoro-4-[[2-(methoxymethyl)pyrrolidin-1-yl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333997
4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 158976873
4-[3-chloro-2-fluoro-4-[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanethioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;methane
CID 158976872
4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 147640053
4-[4-(cyclopropylcarbamoylamino)-2,3-dimethylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936630
4-[4-(cyclopropylcarbamoylamino)-2,5-difluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 154625445
[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate
CID 134333805
4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333929
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[2-amino-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 69373218

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134334082) is 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=S)N4CC[C@@H](F)C4)c(Cl)c3F)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is PLBHTWOXJDNGLX-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3S/c1-31-18-9-15-12(8-13(18)21(26)30)16(4-6-27-15)32-17-3-2-14(19(23)20(17)25)28-22(33)29-7-5-11(24)10-29/h2-4,6,8-9,11H,5,7,10H2,1H3,(H2,26,30)(H,28,33)/t11-/m1/s1.
What are the key properties of 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 492.94 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134334082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).