4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

C22H20ClFN4O4 — CID 134333947

IUPAC4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N4CCCC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C22H20ClFN4O4/c1-31-18-11-15-12(10-13(18)21(25)29)16(6-7-26-15)32-17-5-4-14(19(23)20(17)24)27-22(30)28-8-2-3-9-28/h4-7,10-11H,2-3,8-9H2,1H3,(H2,25,29)(H,27,30)
InChIKeyRDJJLCPYYQAING-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.55
Rot. Bonds5

About 4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333947) has the molecular formula C22H20ClFN4O4 and a molecular weight of 458.88 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134333947
Molecular FormulaC22H20ClFN4O4
Molecular Weight458.88 g/mol
Exact Mass458.12
IUPAC Name4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N4CCCC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C22H20ClFN4O4/c1-31-18-11-15-12(10-13(18)21(25)29)16(6-7-26-15)32-17-5-4-14(19(23)20(17)24)27-22(30)28-8-2-3-9-28/h4-7,10-11H,2-3,8-9H2,1H3,(H2,25,29)(H,27,30)
InChIKeyRDJJLCPYYQAING-UHFFFAOYSA-N
XLogP4.55
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.55
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-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134333947) is 4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)N4CCCC4)c(Cl)c3F)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is RDJJLCPYYQAING-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4/c1-31-18-11-15-12(10-13(18)21(25)29)16(6-7-26-15)32-17-5-4-14(19(23)20(17)24)27-22(30)28-8-2-3-9-28/h4-7,10-11H,2-3,8-9H2,1H3,(H2,25,29)(H,27,30).
What are the key properties of 4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-2-fluoro-4-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 458.88 g/mol, XLogP of 4.55, 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-(pyrrolidine-1-carbonylamino)phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).