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-pyridin-2-ylhexan-3-ol

C31H31ClF3IN8O3S2 — CID 155382952

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-pyridin-2-ylhexan-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-pyridin-2-ylhexan-3-ol (PubChem CID 155382952) has the molecular formula C31H31ClF3IN8O3S2 and a molecular weight of 847.13 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-pyridin-2-ylhexan-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-pyridin-2-ylhexan-3-ol
• PubChem CID: 155382952
• Molecular Formula: C31H31ClF3IN8O3S2
• Molecular Weight: 847.13 g/mol
• Exact Mass: 846.06
• 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-pyridin-2-ylhexan-3-ol
• SMILES: CC(CC(O)(CCI)c1ccccn1)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/C31H31ClF3IN8O3S2/c1-18(16-31(45,8-9-36)25-4-2-3-10-37-25)41-49(46,47)42-20-15-24-26(23-7-12-44(40-23)30(34)35)27(21-6-5-19(33)14-22(21)32)39-28(43(24)17-20)29-38-11-13-48-29/h2-7,10-14,18,20,27,30,41-42,45H,8-9,15-17H2,1H3/t18?,20-,27-,31?/m0/s1
• InChIKey: AHZMHQBAWFEPLY-YNFPOVDFSA-N
• XLogP: 5.82
• TPSA: 137.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.13
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-pyridin-2-ylhexan-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-pyridin-2-ylhexan-3-ol (CID 155382952) 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-pyridin-2-ylhexan-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-pyridin-2-ylhexan-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-pyridin-2-ylhexan-3-ol is CC(CC(O)(CCI)c1ccccn1)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-pyridin-2-ylhexan-3-ol?

The InChIKey is AHZMHQBAWFEPLY-YNFPOVDFSA-N. The full InChI is InChI=1S/C31H31ClF3IN8O3S2/c1-18(16-31(45,8-9-36)25-4-2-3-10-37-25)41-49(46,47)42-20-15-24-26(23-7-12-44(40-23)30(34)35)27(21-6-5-19(33)14-22(21)32)39-28(43(24)17-20)29-38-11-13-48-29/h2-7,10-14,18,20,27,30,41-42,45H,8-9,15-17H2,1H3/t18?,20-,27-,31?/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-pyridin-2-ylhexan-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-pyridin-2-ylhexan-3-ol has a molecular weight of 847.13 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-pyridin-2-ylhexan-3-ol is sourced from PubChem (CID 155382952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).