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

C22H19ClF2N4O4 — CID 134333924

IUPAC4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N4CC[C@H](F)C4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C22H19ClF2N4O4/c1-32-18-9-15-12(8-13(18)21(26)30)16(4-6-27-15)33-17-3-2-14(19(23)20(17)25)28-22(31)29-7-5-11(24)10-29/h2-4,6,8-9,11H,5,7,10H2,1H3,(H2,26,30)(H,28,31)/t11-/m0/s1
InChIKeyDZOXZUPZKCVKBZ-NSHDSACASA-N
MW476.87 g/mol
LogP4.50
Rot. Bonds5

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

4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333924) has the molecular formula C22H19ClF2N4O4 and a molecular weight of 476.87 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134333924
Molecular FormulaC22H19ClF2N4O4
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC Name4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N4CC[C@H](F)C4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C22H19ClF2N4O4/c1-32-18-9-15-12(8-13(18)21(26)30)16(4-6-27-15)33-17-3-2-14(19(23)20(17)25)28-22(31)29-7-5-11(24)10-29/h2-4,6,8-9,11H,5,7,10H2,1H3,(H2,26,30)(H,28,31)/t11-/m0/s1
InChIKeyDZOXZUPZKCVKBZ-NSHDSACASA-N
XLogP4.50
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134333924) is 4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)N4CC[C@H](F)C4)c(Cl)c3F)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is DZOXZUPZKCVKBZ-NSHDSACASA-N. The full InChI is InChI=1S/C22H19ClF2N4O4/c1-32-18-9-15-12(8-13(18)21(26)30)16(4-6-27-15)33-17-3-2-14(19(23)20(17)25)28-22(31)29-7-5-11(24)10-29/h2-4,6,8-9,11H,5,7,10H2,1H3,(H2,26,30)(H,28,31)/t11-/m0/s1.
What are the key properties of 4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-2-fluoro-4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 476.87 g/mol, XLogP of 4.50, 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-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).