4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride

C91H116Br3Cl3F2N18O18 — CID 165017801

IUPAC4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.C[C@@H](N)C(=O)OC(C)(C)C.C[C@@H](NCc1cc(Br)c[nH]1)C(=O)OC(C)(C)C.C[C@H](C(=O)OC(C)(C)C)N1Cc2cc(Br)cn2C1=O.Cl.O=Cc1cc(Br)c[nH]1
InChIInChI=1S/2C27H30ClFN6O5.C13H17BrN2O3.C12H19BrN2O2.C7H15NO2.C5H4BrNO.ClH/c2*1-15(25(37)32-23(14-36)16-7-18(29)10-21(9-16)39-2)34-13-20-8-17(12-35(20)27(34)38)24-22(28)11-30-26(33-24)31-19-3-5-40-6-4-19;1-8(11(17)19-13(2,3)4)15-7-10-5-9(14)6-16(10)12(15)18;1-8(11(16)17-12(2,3)4)14-7-10-5-9(13)6-15-10;1-5(8)6(9)10-7(2,3)4;6-4-1-5(3-8)7-2-4;/h2*7-12,15,19,23,36H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33);5-6,8H,7H2,1-4H3;5-6,8,14-15H,7H2,1-4H3;5H,8H2,1-4H3;1-3,7H;1H/t15-,23+;15-,23-;2*8-;5-;;/m01111../s1
InChIKeyXYAGBZVGLUVYOV-VFYPWULESA-N
MW2134.10 g/mol
LogP14.77
Rot. Bonds26

About 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride

4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride (PubChem CID 165017801) has the molecular formula C91H116Br3Cl3F2N18O18 and a molecular weight of 2134.10 g/mol. Its IUPAC name is 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
PubChem CID165017801
Molecular FormulaC91H116Br3Cl3F2N18O18
Molecular Weight2134.10 g/mol
Exact Mass2128.53
IUPAC Name4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.C[C@@H](N)C(=O)OC(C)(C)C.C[C@@H](NCc1cc(Br)c[nH]1)C(=O)OC(C)(C)C.C[C@H](C(=O)OC(C)(C)C)N1Cc2cc(Br)cn2C1=O.Cl.O=Cc1cc(Br)c[nH]1
InChIInChI=1S/2C27H30ClFN6O5.C13H17BrN2O3.C12H19BrN2O2.C7H15NO2.C5H4BrNO.ClH/c2*1-15(25(37)32-23(14-36)16-7-18(29)10-21(9-16)39-2)34-13-20-8-17(12-35(20)27(34)38)24-22(28)11-30-26(33-24)31-19-3-5-40-6-4-19;1-8(11(17)19-13(2,3)4)15-7-10-5-9(14)6-16(10)12(15)18;1-8(11(16)17-12(2,3)4)14-7-10-5-9(13)6-15-10;1-5(8)6(9)10-7(2,3)4;6-4-1-5(3-8)7-2-4;/h2*7-12,15,19,23,36H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33);5-6,8H,7H2,1-4H3;5-6,8,14-15H,7H2,1-4H3;5H,8H2,1-4H3;1-3,7H;1H/t15-,23+;15-,23-;2*8-;5-;;/m01111../s1
InChIKeyXYAGBZVGLUVYOV-VFYPWULESA-N
XLogP14.77
TPSA452.52 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002134.10
LogP ≤ 514.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride?
The IUPAC name of 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride (CID 165017801) is 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride.
What is the SMILES notation for 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride?
The canonical SMILES for 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.C[C@@H](N)C(=O)OC(C)(C)C.C[C@@H](NCc1cc(Br)c[nH]1)C(=O)OC(C)(C)C.C[C@H](C(=O)OC(C)(C)C)N1Cc2cc(Br)cn2C1=O.Cl.O=Cc1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride?
The InChIKey is XYAGBZVGLUVYOV-VFYPWULESA-N. The full InChI is InChI=1S/2C27H30ClFN6O5.C13H17BrN2O3.C12H19BrN2O2.C7H15NO2.C5H4BrNO.ClH/c2*1-15(25(37)32-23(14-36)16-7-18(29)10-21(9-16)39-2)34-13-20-8-17(12-35(20)27(34)38)24-22(28)11-30-26(33-24)31-19-3-5-40-6-4-19;1-8(11(17)19-13(2,3)4)15-7-10-5-9(14)6-16(10)12(15)18;1-8(11(16)17-12(2,3)4)14-7-10-5-9(13)6-15-10;1-5(8)6(9)10-7(2,3)4;6-4-1-5(3-8)7-2-4;/h2*7-12,15,19,23,36H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33);5-6,8H,7H2,1-4H3;5-6,8,14-15H,7H2,1-4H3;5H,8H2,1-4H3;1-3,7H;1H/t15-,23+;15-,23-;2*8-;5-;;/m01111../s1.
What are the key properties of 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride?
4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride has a molecular weight of 2134.10 g/mol, XLogP of 14.77, 26 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-(6-bromo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)propanoate;tert-butyl (2R)-2-[(4-bromo-1H-pyrrol-2-yl)methylamino]propanoate;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride is sourced from PubChem (CID 165017801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).