N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide

C25H27ClF2N6O2S2 — CID 138725092

IUPACN-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@H]1CC2=C(c3cnn(C(F)F)c3)[C@H](c3ccc(C)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C25H27ClF2N6O2S2/c1-3-4-9-38(35,36)32-17-11-20-21(16-12-30-34(13-16)25(27)28)22(18-6-5-15(2)10-19(18)26)31-23(33(20)14-17)24-29-7-8-37-24/h5-8,10,12-13,17,22,25,32H,3-4,9,11,14H2,1-2H3/t17-,22-/m0/s1
InChIKeyCXXYQFIMVOSUCX-JTSKRJEESA-N
MW581.11 g/mol
LogP5.40
Rot. Bonds9

About N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide

N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide (PubChem CID 138725092) has the molecular formula C25H27ClF2N6O2S2 and a molecular weight of 581.11 g/mol. Its IUPAC name is N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide
PubChem CID138725092
Molecular FormulaC25H27ClF2N6O2S2
Molecular Weight581.11 g/mol
Exact Mass580.13
IUPAC NameN-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@H]1CC2=C(c3cnn(C(F)F)c3)[C@H](c3ccc(C)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C25H27ClF2N6O2S2/c1-3-4-9-38(35,36)32-17-11-20-21(16-12-30-34(13-16)25(27)28)22(18-6-5-15(2)10-19(18)26)31-23(33(20)14-17)24-29-7-8-37-24/h5-8,10,12-13,17,22,25,32H,3-4,9,11,14H2,1-2H3/t17-,22-/m0/s1
InChIKeyCXXYQFIMVOSUCX-JTSKRJEESA-N
XLogP5.40
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.11
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]oxane-4-sulfonamide
CID 138724783
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
2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(dimethylsulfamoylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
CID 162573635
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]propyl acetate
CID 155380430
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-(4-ethylpiperidin-1-yl)ethanesulfonamide
CID 155648042
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
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-ylethanesulfonamide
CID 155380831
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
(3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine
CID 138724759
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]-1-pyridin-2-ylmethanesulfonamide
CID 159501428
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]-2-(3-methylpiperidin-1-yl)ethanesulfonamide
CID 157143772

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide?
The IUPAC name of N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide (CID 138725092) is N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide?
The canonical SMILES for N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide is CCCCS(=O)(=O)N[C@H]1CC2=C(c3cnn(C(F)F)c3)[C@H](c3ccc(C)cc3Cl)N=C(c3nccs3)N2C1.
What is the InChIKey of N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide?
The InChIKey is CXXYQFIMVOSUCX-JTSKRJEESA-N. The full InChI is InChI=1S/C25H27ClF2N6O2S2/c1-3-4-9-38(35,36)32-17-11-20-21(16-12-30-34(13-16)25(27)28)22(18-6-5-15(2)10-19(18)26)31-23(33(20)14-17)24-29-7-8-37-24/h5-8,10,12-13,17,22,25,32H,3-4,9,11,14H2,1-2H3/t17-,22-/m0/s1.
What are the key properties of N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide?
N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide has a molecular weight of 581.11 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-3-(2-chloro-4-methylphenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]butane-1-sulfonamide is sourced from PubChem (CID 138725092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).