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

C22H22ClFN4O3 — CID 134334196

IUPAC4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NN4CCC[C@H]4C)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C22H22ClFN4O3/c1-12-4-3-9-28(12)27-15-5-6-18(21(24)20(15)23)31-17-7-8-26-16-11-19(30-2)14(22(25)29)10-13(16)17/h5-8,10-12,27H,3-4,9H2,1-2H3,(H2,25,29)/t12-/m1/s1
InChIKeyFXZQZNVMQUDMGR-GFCCVEGCSA-N
MW444.89 g/mol
LogP4.74
Rot. Bonds6

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

4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134334196) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134334196
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NN4CCC[C@H]4C)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C22H22ClFN4O3/c1-12-4-3-9-28(12)27-15-5-6-18(21(24)20(15)23)31-17-7-8-26-16-11-19(30-2)14(22(25)29)10-13(16)17/h5-8,10-12,27H,3-4,9H2,1-2H3,(H2,25,29)/t12-/m1/s1
InChIKeyFXZQZNVMQUDMGR-GFCCVEGCSA-N
XLogP4.74
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134334196) is 4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NN4CCC[C@H]4C)c(Cl)c3F)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is FXZQZNVMQUDMGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-12-4-3-9-28(12)27-15-5-6-18(21(24)20(15)23)31-17-7-8-26-16-11-19(30-2)14(22(25)29)10-13(16)17/h5-8,10-12,27H,3-4,9H2,1-2H3,(H2,25,29)/t12-/m1/s1.
What are the key properties of 4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 444.89 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134334196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).