2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid

C28H22ClF3N6O4S2 — CID 155380541

IUPAC2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)c1
InChIInChI=1S/C28H22ClF3N6O4S2/c29-20-12-16(30)4-5-19(20)25-24(21-6-8-38(35-21)28(31)32)22-13-17(14-37(22)26(34-25)27-33-7-9-43-27)36-44(41,42)18-3-1-2-15(10-18)11-23(39)40/h1-10,12,17,25,28,36H,11,13-14H2,(H,39,40)/t17-,25-/m0/s1
InChIKeyMNNYUHXOZNLEJU-GKVSMKOHSA-N
MW663.10 g/mol
LogP5.12
Rot. Bonds9

About 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid

2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid (PubChem CID 155380541) has the molecular formula C28H22ClF3N6O4S2 and a molecular weight of 663.10 g/mol. Its IUPAC name is 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid
PubChem CID155380541
Molecular FormulaC28H22ClF3N6O4S2
Molecular Weight663.10 g/mol
Exact Mass662.08
IUPAC Name2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)c1
InChIInChI=1S/C28H22ClF3N6O4S2/c29-20-12-16(30)4-5-19(20)25-24(21-6-8-38(35-21)28(31)32)22-13-17(14-37(22)26(34-25)27-33-7-9-43-27)36-44(41,42)18-3-1-2-15(10-18)11-23(39)40/h1-10,12,17,25,28,36H,11,13-14H2,(H,39,40)/t17-,25-/m0/s1
InChIKeyMNNYUHXOZNLEJU-GKVSMKOHSA-N
XLogP5.12
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid with MolForge

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Related Compounds

carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide
CID 162246117
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide
CID 155648056
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxypropane-1-sulfonamide
CID 155380649
(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-N-(1,3-thiazol-2-ylmethylsulfamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155380451
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]benzamide
CID 155380318
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-pyridin-2-ylmethanesulfonamide
CID 159501428
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide
CID 158550290
(3S)-N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-fluoropyrrolidine-1-sulfonamide
CID 155380633
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylsulfonylazetidine-1-sulfonamide
CID 155380648
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylacetamide
CID 155380516
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-hydroxy-4-phenylpiperidine-1-sulfonamide
CID 155380624
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide
CID 155648034

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid (CID 155380541) is 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid is O=C(O)Cc1cccc(S(=O)(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)c1.
What is the InChIKey of 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid?
The InChIKey is MNNYUHXOZNLEJU-GKVSMKOHSA-N. The full InChI is InChI=1S/C28H22ClF3N6O4S2/c29-20-12-16(30)4-5-19(20)25-24(21-6-8-38(35-21)28(31)32)22-13-17(14-37(22)26(34-25)27-33-7-9-43-27)36-44(41,42)18-3-1-2-15(10-18)11-23(39)40/h1-10,12,17,25,28,36H,11,13-14H2,(H,39,40)/t17-,25-/m0/s1.
What are the key properties of 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid?
2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid has a molecular weight of 663.10 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 155380541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).