5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol

C29H29ClF3IN8O3S3 — CID 155382592

About 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol

5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol (PubChem CID 155382592) has the molecular formula C29H29ClF3IN8O3S3 and a molecular weight of 853.16 g/mol. Its IUPAC name is 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol.

Molecular Properties

• Compound Name: 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol
• PubChem CID: 155382592
• Molecular Formula: C29H29ClF3IN8O3S3
• Molecular Weight: 853.16 g/mol
• Exact Mass: 852.02
• IUPAC Name: 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol
• SMILES: CC(CC(O)(CCI)c1nccs1)NS(=O)(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C29H29ClF3IN8O3S3/c1-16(14-29(43,5-6-34)27-36-8-11-47-27)39-48(44,45)40-18-13-22-23(21-4-9-42(38-21)28(32)33)24(19-3-2-17(31)12-20(19)30)37-25(41(22)15-18)26-35-7-10-46-26/h2-4,7-12,16,18,24,28,39-40,43H,5-6,13-15H2,1H3/t16?,18-,24-,29?/m0/s1
• InChIKey: ITMRJZLRBJIUSR-ULJGAEBMSA-N
• XLogP: 5.89
• TPSA: 137.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.16
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol?

The IUPAC name of 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol (CID 155382592) is 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol.

What is the SMILES notation for 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol?

The canonical SMILES for 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol is CC(CC(O)(CCI)c1nccs1)NS(=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 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol?

The InChIKey is ITMRJZLRBJIUSR-ULJGAEBMSA-N. The full InChI is InChI=1S/C29H29ClF3IN8O3S3/c1-16(14-29(43,5-6-34)27-36-8-11-47-27)39-48(44,45)40-18-13-22-23(21-4-9-42(38-21)28(32)33)24(19-3-2-17(31)12-20(19)30)37-25(41(22)15-18)26-35-7-10-46-26/h2-4,7-12,16,18,24,28,39-40,43H,5-6,13-15H2,1H3/t16?,18-,24-,29?/m0/s1.

What are the key properties of 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol?

5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol has a molecular weight of 853.16 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(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]-1-iodo-3-(1,3-thiazol-2-yl)hexan-3-ol is sourced from PubChem (CID 155382592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).