2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole

C22H29F2N7O4S2 — CID 155382586

IUPAC2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
SMILESCCN(CC1COC(C)C1O)S(=O)(=O)NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1
InChIInChI=1S/C22H29F2N7O4S2/c1-3-29(10-14-12-35-13(2)19(14)32)37(33,34)28-15-8-18-16(17-4-6-31(27-17)22(23)24)9-26-20(30(18)11-15)21-25-5-7-36-21/h4-7,13-15,19,22,28,32H,3,8-12H2,1-2H3
InChIKeyUHKFBGIPGLMGJS-UHFFFAOYSA-N
MW557.65 g/mol
LogP1.53
Rot. Bonds9

About 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole

2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole (PubChem CID 155382586) has the molecular formula C22H29F2N7O4S2 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
PubChem CID155382586
Molecular FormulaC22H29F2N7O4S2
Molecular Weight557.65 g/mol
Exact Mass557.17
IUPAC Name2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
SMILESCCN(CC1COC(C)C1O)S(=O)(=O)NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1
InChIInChI=1S/C22H29F2N7O4S2/c1-3-29(10-14-12-35-13(2)19(14)32)37(33,34)28-15-8-18-16(17-4-6-31(27-17)22(23)24)9-26-20(30(18)11-15)21-25-5-7-36-21/h4-7,13-15,19,22,28,32H,3,8-12H2,1-2H3
InChIKeyUHKFBGIPGLMGJS-UHFFFAOYSA-N
XLogP1.53
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole with MolForge

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Related Compounds

N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide
CID 155382929
8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol
CID 155382937
N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide
CID 155382994
(1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 155382939
N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide
CID 155382883
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
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
2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[cyclopropyl-[(1S)-1-pyridin-2-ylethyl]sulfamoyl]amino]-4-[1-(difluoromethyl)pyrazol-3-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
CID 155380751
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
2-[[(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]sulfamoylamino]heptan-4-one
CID 155382947
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole (CID 155382586) is 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole is CCN(CC1COC(C)C1O)S(=O)(=O)NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1.
What is the InChIKey of 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole?
The InChIKey is UHKFBGIPGLMGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N7O4S2/c1-3-29(10-14-12-35-13(2)19(14)32)37(33,34)28-15-8-18-16(17-4-6-31(27-17)22(23)24)9-26-20(30(18)11-15)21-25-5-7-36-21/h4-7,13-15,19,22,28,32H,3,8-12H2,1-2H3.
What are the key properties of 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole?
2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole has a molecular weight of 557.65 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 155382586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).