ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C46H48Br2F2N8O8S4 — CID 157123743

IUPACethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H](CNS(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2C[C@H](CNS(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/2C23H24BrFN4O4S2/c2*1-2-33-23(30)19-18-9-13(11-27-35(31,32)15-4-5-15)12-29(18)21(22-26-7-8-34-22)28-20(19)16-6-3-14(25)10-17(16)24/h2*3,6-8,10,13,15,20,27H,2,4-5,9,11-12H2,1H3/t13-,20+;13-,20-/m10/s1
InChIKeyAIGVXAZMFJIVAZ-JJKBADKISA-N
MW1167.01 g/mol
LogP7.53
Rot. Bonds16

About ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 157123743) has the molecular formula C46H48Br2F2N8O8S4 and a molecular weight of 1167.01 g/mol. Its IUPAC name is ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID157123743
Molecular FormulaC46H48Br2F2N8O8S4
Molecular Weight1167.01 g/mol
Exact Mass1164.08
IUPAC Nameethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H](CNS(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2C[C@H](CNS(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/2C23H24BrFN4O4S2/c2*1-2-33-23(30)19-18-9-13(11-27-35(31,32)15-4-5-15)12-29(18)21(22-26-7-8-34-22)28-20(19)16-6-3-14(25)10-17(16)24/h2*3,6-8,10,13,15,20,27H,2,4-5,9,11-12H2,1H3/t13-,20+;13-,20-/m10/s1
InChIKeyAIGVXAZMFJIVAZ-JJKBADKISA-N
XLogP7.53
TPSA201.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.01
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Related Compounds

ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144966173
ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756714
ethyl (6R)-3-(2-bromo-4-fluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757183
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methylsulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756484
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757068
ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756637
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756623
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155775475
ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756811
ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757045
ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756842
ethyl (3R,6S)-3-(2,4-difluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methylsulfonylmethane;molecular hydrogen
CID 144965937

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 157123743) is ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@@H](CNS(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2C[C@H](CNS(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.
What is the InChIKey of ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is AIGVXAZMFJIVAZ-JJKBADKISA-N. The full InChI is InChI=1S/2C23H24BrFN4O4S2/c2*1-2-33-23(30)19-18-9-13(11-27-35(31,32)15-4-5-15)12-29(18)21(22-26-7-8-34-22)28-20(19)16-6-3-14(25)10-17(16)24/h2*3,6-8,10,13,15,20,27H,2,4-5,9,11-12H2,1H3/t13-,20+;13-,20-/m10/s1.
What are the key properties of ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 1167.01 g/mol, XLogP of 7.53, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 157123743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).