(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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide

C30H28ClF3N6O3S2 — CID 155382567

About (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide

(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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide (PubChem CID 155382567) has the molecular formula C30H28ClF3N6O3S2 and a molecular weight of 677.17 g/mol. Its IUPAC name is (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide.

Molecular Properties

• Compound Name: (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide
• PubChem CID: 155382567
• Molecular Formula: C30H28ClF3N6O3S2
• Molecular Weight: 677.17 g/mol
• Exact Mass: 676.13
• IUPAC Name: (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide
• SMILES: C#CC1(O)C2CC[C@H]1CC(S(=O)(=O)N[C@H]1CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C1)C2
• InChI: InChI=1S/C30H28ClF3N6O3S2/c1-2-30(41)16-3-4-17(30)12-20(11-16)45(42,43)38-19-14-24-25(23-7-9-40(37-23)29(33)34)26(21-6-5-18(32)13-22(21)31)36-27(39(24)15-19)28-35-8-10-44-28/h1,5-10,13,16-17,19-20,26,29,38,41H,3-4,11-12,14-15H2/t16-,17?,19-,20?,26-,30?/m0/s1
• InChIKey: OKDXZILOADODPW-UWTYLODWSA-N
• XLogP: 4.99
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.17
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide?

The IUPAC name of (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide (CID 155382567) is (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide.

What is the SMILES notation for (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide?

The canonical SMILES for (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide is C#CC1(O)C2CC[C@H]1CC(S(=O)(=O)N[C@H]1CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C1)C2.

What is the InChIKey of (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide?

The InChIKey is OKDXZILOADODPW-UWTYLODWSA-N. The full InChI is InChI=1S/C30H28ClF3N6O3S2/c1-2-30(41)16-3-4-17(30)12-20(11-16)45(42,43)38-19-14-24-25(23-7-9-40(37-23)29(33)34)26(21-6-5-18(32)13-22(21)31)36-27(39(24)15-19)28-35-8-10-44-28/h1,5-10,13,16-17,19-20,26,29,38,41H,3-4,11-12,14-15H2/t16-,17?,19-,20?,26-,30?/m0/s1.

What are the key properties of (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide?

(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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide has a molecular weight of 677.17 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide is sourced from PubChem (CID 155382567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).