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]-N-ethenylsulfonylethenesulfonamide

C24H20ClF3N6O4S3 — CID 155380561

IUPACN-[(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]-N-ethenylsulfonylethenesulfonamide
SMILESC=CS(=O)(=O)N([C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)S(=O)(=O)C=C
InChIInChI=1S/C24H20ClF3N6O4S3/c1-3-40(35,36)34(41(37,38)4-2)15-12-19-20(18-7-9-33(31-18)24(27)28)21(16-6-5-14(26)11-17(16)25)30-22(32(19)13-15)23-29-8-10-39-23/h3-11,15,21,24H,1-2,12-13H2/t15-,21-/m0/s1
InChIKeyMVYNULNEYUZATH-BTYIYWSLSA-N
MW645.11 g/mol
LogP4.76
Rot. Bonds9

About 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]-N-ethenylsulfonylethenesulfonamide

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]-N-ethenylsulfonylethenesulfonamide (PubChem CID 155380561) has the molecular formula C24H20ClF3N6O4S3 and a molecular weight of 645.11 g/mol. Its IUPAC name is 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]-N-ethenylsulfonylethenesulfonamide.

Molecular Properties

Compound NameN-[(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]-N-ethenylsulfonylethenesulfonamide
PubChem CID155380561
Molecular FormulaC24H20ClF3N6O4S3
Molecular Weight645.11 g/mol
Exact Mass644.03
IUPAC NameN-[(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]-N-ethenylsulfonylethenesulfonamide
SMILESC=CS(=O)(=O)N([C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)S(=O)(=O)C=C
InChIInChI=1S/C24H20ClF3N6O4S3/c1-3-40(35,36)34(41(37,38)4-2)15-12-19-20(18-7-9-33(31-18)24(27)28)21(16-6-5-14(26)11-17(16)25)30-22(32(19)13-15)23-29-8-10-39-23/h3-11,15,21,24H,1-2,12-13H2/t15-,21-/m0/s1
InChIKeyMVYNULNEYUZATH-BTYIYWSLSA-N
XLogP4.76
TPSA117.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.11
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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]-N-ethenylsulfonylethenesulfonamide with MolForge

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Related Compounds

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,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]-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
(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
methyl 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]carbamate
CID 155380762
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
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
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
(5S)-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]-8-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide
CID 155382987
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

Frequently Asked Questions

What is the IUPAC name of 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]-N-ethenylsulfonylethenesulfonamide?
The IUPAC name of 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]-N-ethenylsulfonylethenesulfonamide (CID 155380561) is 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]-N-ethenylsulfonylethenesulfonamide.
What is the SMILES notation for 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]-N-ethenylsulfonylethenesulfonamide?
The canonical SMILES for 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]-N-ethenylsulfonylethenesulfonamide is C=CS(=O)(=O)N([C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)S(=O)(=O)C=C.
What is the InChIKey of 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]-N-ethenylsulfonylethenesulfonamide?
The InChIKey is MVYNULNEYUZATH-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H20ClF3N6O4S3/c1-3-40(35,36)34(41(37,38)4-2)15-12-19-20(18-7-9-33(31-18)24(27)28)21(16-6-5-14(26)11-17(16)25)30-22(32(19)13-15)23-29-8-10-39-23/h3-11,15,21,24H,1-2,12-13H2/t15-,21-/m0/s1.
What are the key properties of 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]-N-ethenylsulfonylethenesulfonamide?
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]-N-ethenylsulfonylethenesulfonamide has a molecular weight of 645.11 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-ethenylsulfonylethenesulfonamide is sourced from PubChem (CID 155380561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).