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

C30H28ClF3N8O2S2 — CID 155380751

About 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

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 (PubChem CID 155380751) has the molecular formula C30H28ClF3N8O2S2 and a molecular weight of 689.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155380751
• Molecular Formula: C30H28ClF3N8O2S2
• Molecular Weight: 689.19 g/mol
• Exact Mass: 688.14
• IUPAC Name: 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
• SMILES: C[C@@H](c1ccccn1)N(C1CC1)S(=O)(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C30H28ClF3N8O2S2/c1-17(23-4-2-3-10-35-23)42(20-6-7-20)46(43,44)39-19-15-25-26(24-9-12-41(38-24)30(33)34)27(21-8-5-18(32)14-22(21)31)37-28(40(25)16-19)29-36-11-13-45-29/h2-5,8-14,17,19-20,27,30,39H,6-7,15-16H2,1H3/t17-,19-,27-/m0/s1
• InChIKey: ZJEXNWITOYSUGP-FJZVYHFZSA-N
• XLogP: 5.97
• TPSA: 108.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.19
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](c1ccccn1)N(C1CC1)S(=O)(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.

What is the InChIKey of 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?

The InChIKey is ZJEXNWITOYSUGP-FJZVYHFZSA-N. The full InChI is InChI=1S/C30H28ClF3N8O2S2/c1-17(23-4-2-3-10-35-23)42(20-6-7-20)46(43,44)39-19-15-25-26(24-9-12-41(38-24)30(33)34)27(21-8-5-18(32)14-22(21)31)37-28(40(25)16-19)29-36-11-13-45-29/h2-5,8-14,17,19-20,27,30,39H,6-7,15-16H2,1H3/t17-,19-,27-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 689.19 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155380751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).