4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde

C51H43ClF5N9O10 — CID 159133102

IUPAC4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCOc1cc2nccc(Cl)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(N)c(F)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(F)c3)c2cc1C(N)=O.O=CC(F)(F)F
InChIInChI=1S/C21H19FN4O4.C17H14FN3O3.C11H9ClN2O2.C2HF3O/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-23-16-8-14-10(7-11(16)17(20)22)15(4-5-21-14)24-9-2-3-13(19)12(18)6-9;1-16-10-5-9-6(4-7(10)11(13)15)8(12)2-3-14-9;3-2(4,5)1-6/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);2-8H,19H2,1H3,(H2,20,22);2-5H,1H3,(H2,13,15);1H
InChIKeyKHDITXDAWRWIDS-UHFFFAOYSA-N
MW1072.40 g/mol
LogP9.16
Rot. Bonds12

About 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde

4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159133102) has the molecular formula C51H43ClF5N9O10 and a molecular weight of 1072.40 g/mol. Its IUPAC name is 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID159133102
Molecular FormulaC51H43ClF5N9O10
Molecular Weight1072.40 g/mol
Exact Mass1071.27
IUPAC Name4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCOc1cc2nccc(Cl)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(N)c(F)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(F)c3)c2cc1C(N)=O.O=CC(F)(F)F
InChIInChI=1S/C21H19FN4O4.C17H14FN3O3.C11H9ClN2O2.C2HF3O/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-23-16-8-14-10(7-11(16)17(20)22)15(4-5-21-14)24-9-2-3-13(19)12(18)6-9;1-16-10-5-9-6(4-7(10)11(13)15)8(12)2-3-14-9;3-2(4,5)1-6/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);2-8H,19H2,1H3,(H2,20,22);2-5H,1H3,(H2,13,15);1H
InChIKeyKHDITXDAWRWIDS-UHFFFAOYSA-N
XLogP9.16
TPSA298.31 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001072.40
LogP ≤ 59.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde (CID 159133102) is 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde is COc1cc2nccc(Cl)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(N)c(F)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(F)c3)c2cc1C(N)=O.O=CC(F)(F)F.
What is the InChIKey of 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is KHDITXDAWRWIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4.C17H14FN3O3.C11H9ClN2O2.C2HF3O/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-23-16-8-14-10(7-11(16)17(20)22)15(4-5-21-14)24-9-2-3-13(19)12(18)6-9;1-16-10-5-9-6(4-7(10)11(13)15)8(12)2-3-14-9;3-2(4,5)1-6/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);2-8H,19H2,1H3,(H2,20,22);2-5H,1H3,(H2,13,15);1H.
What are the key properties of 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde?
4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1072.40 g/mol, XLogP of 9.16, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-fluorophenoxy)-7-methoxyquinoline-6-carboxamide;4-chloro-7-methoxyquinoline-6-carboxamide;4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159133102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).