1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea

C105H72Br4ClF12N17O4 — CID 158878054

IUPAC1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea
SMILESBrc1cccc2cnccc12.Clc1nccc2c(Br)cccc12.Nc1ccc(-c2cccc3c(N)nccc23)cc1.Nc1nccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc12.Nc1nccc2c(Br)cccc12.O=C(Nc1ccc(-c2cccc3c(NC(=O)Nc4cc(C(F)(F)F)ccc4F)nccc23)cc1)Nc1cc(C(F)(F)F)ccc1F.[O-][n+]1ccc2c(Br)cccc2c1
InChIInChI=1S/C31H19F8N5O2.C23H16F4N4O.C15H13N3.C9H5BrClN.C9H7BrN2.C9H6BrNO.C9H6BrN/c32-23-10-6-17(30(34,35)36)14-25(23)42-28(45)41-19-8-4-16(5-9-19)20-2-1-3-22-21(20)12-13-40-27(22)44-29(46)43-26-15-18(31(37,38)39)7-11-24(26)33;24-19-9-6-14(23(25,26)27)12-20(19)31-22(32)30-15-7-4-13(5-8-15)16-2-1-3-18-17(16)10-11-29-21(18)28;16-11-6-4-10(5-7-11)12-2-1-3-14-13(12)8-9-18-15(14)17;2*10-8-3-1-2-7-6(8)4-5-12-9(7)11;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-15H,(H2,41,42,45)(H2,40,43,44,46);1-12H,(H2,28,29)(H2,30,31,32);1-9H,16H2,(H2,17,18);1-5H;1-5H,(H2,11,12);1-6H;1-6H
InChIKeyJCRLXDBTTGHOPS-UHFFFAOYSA-N
MW2218.89 g/mol
LogP30.32
Rot. Bonds9

About 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea

1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea (PubChem CID 158878054) has the molecular formula C105H72Br4ClF12N17O4 and a molecular weight of 2218.89 g/mol. Its IUPAC name is 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea
PubChem CID158878054
Molecular FormulaC105H72Br4ClF12N17O4
Molecular Weight2218.89 g/mol
Exact Mass2213.22
IUPAC Name1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea
SMILESBrc1cccc2cnccc12.Clc1nccc2c(Br)cccc12.Nc1ccc(-c2cccc3c(N)nccc23)cc1.Nc1nccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc12.Nc1nccc2c(Br)cccc12.O=C(Nc1ccc(-c2cccc3c(NC(=O)Nc4cc(C(F)(F)F)ccc4F)nccc23)cc1)Nc1cc(C(F)(F)F)ccc1F.[O-][n+]1ccc2c(Br)cccc2c1
InChIInChI=1S/C31H19F8N5O2.C23H16F4N4O.C15H13N3.C9H5BrClN.C9H7BrN2.C9H6BrNO.C9H6BrN/c32-23-10-6-17(30(34,35)36)14-25(23)42-28(45)41-19-8-4-16(5-9-19)20-2-1-3-22-21(20)12-13-40-27(22)44-29(46)43-26-15-18(31(37,38)39)7-11-24(26)33;24-19-9-6-14(23(25,26)27)12-20(19)31-22(32)30-15-7-4-13(5-8-15)16-2-1-3-18-17(16)10-11-29-21(18)28;16-11-6-4-10(5-7-11)12-2-1-3-14-13(12)8-9-18-15(14)17;2*10-8-3-1-2-7-6(8)4-5-12-9(7)11;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-15H,(H2,41,42,45)(H2,40,43,44,46);1-12H,(H2,28,29)(H2,30,31,32);1-9H,16H2,(H2,17,18);1-5H;1-5H,(H2,11,12);1-6H;1-6H
InChIKeyJCRLXDBTTGHOPS-UHFFFAOYSA-N
XLogP30.32
TPSA331.75 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002218.89
LogP ≤ 530.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea?
The IUPAC name of 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea (CID 158878054) is 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea?
The canonical SMILES for 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea is Brc1cccc2cnccc12.Clc1nccc2c(Br)cccc12.Nc1ccc(-c2cccc3c(N)nccc23)cc1.Nc1nccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc12.Nc1nccc2c(Br)cccc12.O=C(Nc1ccc(-c2cccc3c(NC(=O)Nc4cc(C(F)(F)F)ccc4F)nccc23)cc1)Nc1cc(C(F)(F)F)ccc1F.[O-][n+]1ccc2c(Br)cccc2c1.
What is the InChIKey of 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea?
The InChIKey is JCRLXDBTTGHOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F8N5O2.C23H16F4N4O.C15H13N3.C9H5BrClN.C9H7BrN2.C9H6BrNO.C9H6BrN/c32-23-10-6-17(30(34,35)36)14-25(23)42-28(45)41-19-8-4-16(5-9-19)20-2-1-3-22-21(20)12-13-40-27(22)44-29(46)43-26-15-18(31(37,38)39)7-11-24(26)33;24-19-9-6-14(23(25,26)27)12-20(19)31-22(32)30-15-7-4-13(5-8-15)16-2-1-3-18-17(16)10-11-29-21(18)28;16-11-6-4-10(5-7-11)12-2-1-3-14-13(12)8-9-18-15(14)17;2*10-8-3-1-2-7-6(8)4-5-12-9(7)11;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-15H,(H2,41,42,45)(H2,40,43,44,46);1-12H,(H2,28,29)(H2,30,31,32);1-9H,16H2,(H2,17,18);1-5H;1-5H,(H2,11,12);1-6H;1-6H.
What are the key properties of 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea?
1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea has a molecular weight of 2218.89 g/mol, XLogP of 30.32, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-(4-aminophenyl)isoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]isoquinolin-5-yl]phenyl]urea is sourced from PubChem (CID 158878054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).