(4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine

C53H47BBrF9N4O6 — CID 160814944

IUPAC(4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
SMILESCc1ccn2nc(C)c(C(=O)CCc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)c2c1.NCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.NCc1ccc(Br)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O2.C14H12F3NO.C7H6BF3O3.C7H8BrN/c1-16-13-14-30-22(15-16)24(17(2)29-30)23(31)12-5-18-3-6-19(7-4-18)20-8-10-21(11-9-20)32-25(26,27)28;15-14(16,17)19-13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;8-7-3-1-6(5-9)2-4-7/h3-4,6-11,13-15H,5,12H2,1-2H3;1-8H,9,18H2;1-4,12-13H;1-4H,5,9H2
InChIKeySETXSYMGZOLENL-UHFFFAOYSA-N
MW1097.68 g/mol
LogP12.22
Rot. Bonds12

About (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine

(4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine (PubChem CID 160814944) has the molecular formula C53H47BBrF9N4O6 and a molecular weight of 1097.68 g/mol. Its IUPAC name is (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine.

Molecular Properties

Compound Name(4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
PubChem CID160814944
Molecular FormulaC53H47BBrF9N4O6
Molecular Weight1097.68 g/mol
Exact Mass1096.26
IUPAC Name(4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
SMILESCc1ccn2nc(C)c(C(=O)CCc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)c2c1.NCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.NCc1ccc(Br)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O2.C14H12F3NO.C7H6BF3O3.C7H8BrN/c1-16-13-14-30-22(15-16)24(17(2)29-30)23(31)12-5-18-3-6-19(7-4-18)20-8-10-21(11-9-20)32-25(26,27)28;15-14(16,17)19-13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;8-7-3-1-6(5-9)2-4-7/h3-4,6-11,13-15H,5,12H2,1-2H3;1-8H,9,18H2;1-4,12-13H;1-4H,5,9H2
InChIKeySETXSYMGZOLENL-UHFFFAOYSA-N
XLogP12.22
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.68
LogP ≤ 512.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine?
The IUPAC name of (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine (CID 160814944) is (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine.
What is the SMILES notation for (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine?
The canonical SMILES for (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine is Cc1ccn2nc(C)c(C(=O)CCc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)c2c1.NCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.NCc1ccc(Br)cc1.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine?
The InChIKey is SETXSYMGZOLENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2.C14H12F3NO.C7H6BF3O3.C7H8BrN/c1-16-13-14-30-22(15-16)24(17(2)29-30)23(31)12-5-18-3-6-19(7-4-18)20-8-10-21(11-9-20)32-25(26,27)28;15-14(16,17)19-13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;8-7-3-1-6(5-9)2-4-7/h3-4,6-11,13-15H,5,12H2,1-2H3;1-8H,9,18H2;1-4,12-13H;1-4H,5,9H2.
What are the key properties of (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine?
(4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine has a molecular weight of 1097.68 g/mol, XLogP of 12.22, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methanamine;1-(2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propan-1-one;[4-(trifluoromethoxy)phenyl]boronic acid;[4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine is sourced from PubChem (CID 160814944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).