2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane

C59H69BBr2Cl3N7O4 — CID 159540395

IUPAC2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane
SMILESC.C.C.CC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.Nc1ccc(Cl)cc1-c1cc(C(=O)N[C@H]2CCCc3ccccc32)ccn1.Nc1ccc(Cl)cc1Br.O=C(N[C@H]1CCCc2ccccc21)c1ccnc(Br)c1
InChIInChI=1S/C22H20ClN3O.C16H15BrN2O.C12H17BClNO2.C6H5BrClN.3CH4/c23-16-8-9-19(24)18(13-16)21-12-15(10-11-25-21)22(27)26-20-7-3-5-14-4-1-2-6-17(14)20;17-15-10-12(8-9-18-15)16(20)19-14-7-3-5-11-4-1-2-6-13(11)14;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;7-5-3-4(8)1-2-6(5)9;;;/h1-2,4,6,8-13,20H,3,5,7,24H2,(H,26,27);1-2,4,6,8-10,14H,3,5,7H2,(H,19,20);5-7H,15H2,1-4H3;1-3H,9H2;3*1H4/t20-;14-;;;;;/m00...../s1
InChIKeyMEDABBJMUUZXFT-JAKCDCRNSA-N
MW1217.22 g/mol
LogP15.26
Rot. Bonds6

About 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane

2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane (PubChem CID 159540395) has the molecular formula C59H69BBr2Cl3N7O4 and a molecular weight of 1217.22 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane
PubChem CID159540395
Molecular FormulaC59H69BBr2Cl3N7O4
Molecular Weight1217.22 g/mol
Exact Mass1213.29
IUPAC Name2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane
SMILESC.C.C.CC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.Nc1ccc(Cl)cc1-c1cc(C(=O)N[C@H]2CCCc3ccccc32)ccn1.Nc1ccc(Cl)cc1Br.O=C(N[C@H]1CCCc2ccccc21)c1ccnc(Br)c1
InChIInChI=1S/C22H20ClN3O.C16H15BrN2O.C12H17BClNO2.C6H5BrClN.3CH4/c23-16-8-9-19(24)18(13-16)21-12-15(10-11-25-21)22(27)26-20-7-3-5-14-4-1-2-6-17(14)20;17-15-10-12(8-9-18-15)16(20)19-14-7-3-5-11-4-1-2-6-13(11)14;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;7-5-3-4(8)1-2-6(5)9;;;/h1-2,4,6,8-13,20H,3,5,7,24H2,(H,26,27);1-2,4,6,8-10,14H,3,5,7H2,(H,19,20);5-7H,15H2,1-4H3;1-3H,9H2;3*1H4/t20-;14-;;;;;/m00...../s1
InChIKeyMEDABBJMUUZXFT-JAKCDCRNSA-N
XLogP15.26
TPSA180.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.22
LogP ≤ 515.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane (CID 159540395) is 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane is C.C.C.CC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.Nc1ccc(Cl)cc1-c1cc(C(=O)N[C@H]2CCCc3ccccc32)ccn1.Nc1ccc(Cl)cc1Br.O=C(N[C@H]1CCCc2ccccc21)c1ccnc(Br)c1.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane?
The InChIKey is MEDABBJMUUZXFT-JAKCDCRNSA-N. The full InChI is InChI=1S/C22H20ClN3O.C16H15BrN2O.C12H17BClNO2.C6H5BrClN.3CH4/c23-16-8-9-19(24)18(13-16)21-12-15(10-11-25-21)22(27)26-20-7-3-5-14-4-1-2-6-17(14)20;17-15-10-12(8-9-18-15)16(20)19-14-7-3-5-11-4-1-2-6-13(11)14;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;7-5-3-4(8)1-2-6(5)9;;;/h1-2,4,6,8-13,20H,3,5,7,24H2,(H,26,27);1-2,4,6,8-10,14H,3,5,7H2,(H,19,20);5-7H,15H2,1-4H3;1-3H,9H2;3*1H4/t20-;14-;;;;;/m00...../s1.
What are the key properties of 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane?
2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane has a molecular weight of 1217.22 g/mol, XLogP of 15.26, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane is sourced from PubChem (CID 159540395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).