(2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid

C46H38BBrCl2F4N10O8 — CID 158731555

IUPAC(2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc1n2C[C@@H](O)CC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2C[C@@H](O)CC1.OB(O)c1cncnc1
InChIInChI=1S/C23H18ClF2N5O3.C19H15BrClF2N3O3.C4H5BN2O2/c24-23(25,26)34-17-4-1-15(2-5-17)29-22(33)13-7-18(14-9-27-12-28-10-14)21-19(8-13)30-20-6-3-16(32)11-31(20)21;20-14-7-10(8-15-17(14)26-9-12(27)3-6-16(26)25-15)18(28)24-11-1-4-13(5-2-11)29-19(21,22)23;8-5(9)4-1-6-3-7-2-4/h1-2,4-5,7-10,12,16,32H,3,6,11H2,(H,29,33);1-2,4-5,7-8,12,27H,3,6,9H2,(H,24,28);1-3,8-9H/t16-;12-;/m00./s1
InChIKeyILDSWIHABUYZHO-DLCSEWCFSA-N
MW1096.49 g/mol
LogP6.90
Rot. Bonds10

About (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid

(2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid (PubChem CID 158731555) has the molecular formula C46H38BBrCl2F4N10O8 and a molecular weight of 1096.49 g/mol. Its IUPAC name is (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid.

Molecular Properties

Compound Name(2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid
PubChem CID158731555
Molecular FormulaC46H38BBrCl2F4N10O8
Molecular Weight1096.49 g/mol
Exact Mass1094.15
IUPAC Name(2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc1n2C[C@@H](O)CC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2C[C@@H](O)CC1.OB(O)c1cncnc1
InChIInChI=1S/C23H18ClF2N5O3.C19H15BrClF2N3O3.C4H5BN2O2/c24-23(25,26)34-17-4-1-15(2-5-17)29-22(33)13-7-18(14-9-27-12-28-10-14)21-19(8-13)30-20-6-3-16(32)11-31(20)21;20-14-7-10(8-15-17(14)26-9-12(27)3-6-16(26)25-15)18(28)24-11-1-4-13(5-2-11)29-19(21,22)23;8-5(9)4-1-6-3-7-2-4/h1-2,4-5,7-10,12,16,32H,3,6,11H2,(H,29,33);1-2,4-5,7-8,12,27H,3,6,9H2,(H,24,28);1-3,8-9H/t16-;12-;/m00./s1
InChIKeyILDSWIHABUYZHO-DLCSEWCFSA-N
XLogP6.90
TPSA244.78 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001096.49
LogP ≤ 56.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid?
The IUPAC name of (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid (CID 158731555) is (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid.
What is the SMILES notation for (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid?
The canonical SMILES for (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)nc1n2C[C@@H](O)CC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2C[C@@H](O)CC1.OB(O)c1cncnc1.
What is the InChIKey of (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid?
The InChIKey is ILDSWIHABUYZHO-DLCSEWCFSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3.C19H15BrClF2N3O3.C4H5BN2O2/c24-23(25,26)34-17-4-1-15(2-5-17)29-22(33)13-7-18(14-9-27-12-28-10-14)21-19(8-13)30-20-6-3-16(32)11-31(20)21;20-14-7-10(8-15-17(14)26-9-12(27)3-6-16(26)25-15)18(28)24-11-1-4-13(5-2-11)29-19(21,22)23;8-5(9)4-1-6-3-7-2-4/h1-2,4-5,7-10,12,16,32H,3,6,11H2,(H,29,33);1-2,4-5,7-8,12,27H,3,6,9H2,(H,24,28);1-3,8-9H/t16-;12-;/m00./s1.
What are the key properties of (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid?
(2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid has a molecular weight of 1096.49 g/mol, XLogP of 6.90, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 158731555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).