ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C22H23ClFN5O4S2 — CID 126757151

IUPACethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](NS(=O)(=O)C3CC3)CN2C(Nc2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClFN5O4S2/c1-2-33-20(30)18-17-10-13(28-35(31,32)14-4-5-14)11-29(17)21(27-22-25-7-8-34-22)26-19(18)15-6-3-12(24)9-16(15)23/h3,6-9,13-14,19,28H,2,4-5,10-11H2,1H3,(H,25,26,27)/t13-,19-/m0/s1
InChIKeyCJPBRGRBBIUSIV-DJJJIMSYSA-N
MW540.04 g/mol
LogP3.43
Rot. Bonds7

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

ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126757151) has the molecular formula C22H23ClFN5O4S2 and a molecular weight of 540.04 g/mol. Its IUPAC name is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126757151
Molecular FormulaC22H23ClFN5O4S2
Molecular Weight540.04 g/mol
Exact Mass539.09
IUPAC Nameethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](NS(=O)(=O)C3CC3)CN2C(Nc2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClFN5O4S2/c1-2-33-20(30)18-17-10-13(28-35(31,32)14-4-5-14)11-29(17)21(27-22-25-7-8-34-22)26-19(18)15-6-3-12(24)9-16(15)23/h3,6-9,13-14,19,28H,2,4-5,10-11H2,1H3,(H,25,26,27)/t13-,19-/m0/s1
InChIKeyCJPBRGRBBIUSIV-DJJJIMSYSA-N
XLogP3.43
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756984
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756655
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756278
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(3H-pyrrol-2-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 160698202
ethyl (6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoroacetyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209096
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(propylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 163871985
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoro-1-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757216
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
methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756489
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
[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-ethoxycarbonyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonyl]azanium
CID 144965929
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126757151) is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@H](NS(=O)(=O)C3CC3)CN2C(Nc2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is CJPBRGRBBIUSIV-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H23ClFN5O4S2/c1-2-33-20(30)18-17-10-13(28-35(31,32)14-4-5-14)11-29(17)21(27-22-25-7-8-34-22)26-19(18)15-6-3-12(24)9-16(15)23/h3,6-9,13-14,19,28H,2,4-5,10-11H2,1H3,(H,25,26,27)/t13-,19-/m0/s1.
What are the key properties of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 540.04 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(cyclopropylsulfonylamino)-1-(1,3-thiazol-2-ylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126757151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).