3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane

C37H48ClF3N6O — CID 178149008

IUPAC3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane
SMILESCC.CCC.[H]/N=C(\c1ccc(C(C)CC)cc1)N(CCC(F)(F)F)C(=O)NCc1nn(Cc2ccccc2Cl)c2cc(C(=C)N)ccc12
InChIInChI=1S/C32H34ClF3N6O.C3H8.C2H6/c1-4-20(2)22-9-11-23(12-10-22)30(38)41(16-15-32(34,35)36)31(43)39-18-28-26-14-13-24(21(3)37)17-29(26)42(40-28)19-25-7-5-6-8-27(25)33;1-3-2;1-2/h5-14,17,20,38H,3-4,15-16,18-19,37H2,1-2H3,(H,39,43);3H2,1-2H3;1-2H3/b38-30+;;
InChIKeyYOYVRKUUYVLCHU-YZKRWZFNSA-N
MW685.28 g/mol
LogP10.11
Rot. Bonds10

About 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane

3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane (PubChem CID 178149008) has the molecular formula C37H48ClF3N6O and a molecular weight of 685.28 g/mol. Its IUPAC name is 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane.

Molecular Properties

Compound Name3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane
PubChem CID178149008
Molecular FormulaC37H48ClF3N6O
Molecular Weight685.28 g/mol
Exact Mass684.35
IUPAC Name3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane
SMILESCC.CCC.[H]/N=C(\c1ccc(C(C)CC)cc1)N(CCC(F)(F)F)C(=O)NCc1nn(Cc2ccccc2Cl)c2cc(C(=C)N)ccc12
InChIInChI=1S/C32H34ClF3N6O.C3H8.C2H6/c1-4-20(2)22-9-11-23(12-10-22)30(38)41(16-15-32(34,35)36)31(43)39-18-28-26-14-13-24(21(3)37)17-29(26)42(40-28)19-25-7-5-6-8-27(25)33;1-3-2;1-2/h5-14,17,20,38H,3-4,15-16,18-19,37H2,1-2H3,(H,39,43);3H2,1-2H3;1-2H3/b38-30+;;
InChIKeyYOYVRKUUYVLCHU-YZKRWZFNSA-N
XLogP10.11
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.28
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane?
The IUPAC name of 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane (CID 178149008) is 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane.
What is the SMILES notation for 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane?
The canonical SMILES for 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane is CC.CCC.[H]/N=C(\c1ccc(C(C)CC)cc1)N(CCC(F)(F)F)C(=O)NCc1nn(Cc2ccccc2Cl)c2cc(C(=C)N)ccc12.
What is the InChIKey of 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane?
The InChIKey is YOYVRKUUYVLCHU-YZKRWZFNSA-N. The full InChI is InChI=1S/C32H34ClF3N6O.C3H8.C2H6/c1-4-20(2)22-9-11-23(12-10-22)30(38)41(16-15-32(34,35)36)31(43)39-18-28-26-14-13-24(21(3)37)17-29(26)42(40-28)19-25-7-5-6-8-27(25)33;1-3-2;1-2/h5-14,17,20,38H,3-4,15-16,18-19,37H2,1-2H3,(H,39,43);3H2,1-2H3;1-2H3/b38-30+;;.
What are the key properties of 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane?
3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane has a molecular weight of 685.28 g/mol, XLogP of 10.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane is sourced from PubChem (CID 178149008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).