(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

C29H30ClF3N6O3S2 — CID 155382987

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-hydroxy-8-methylbicyclo[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-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide (PubChem CID 155382987) has the molecular formula C29H30ClF3N6O3S2 and a molecular weight of 667.18 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-hydroxy-8-methylbicyclo[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-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide
• PubChem CID: 155382987
• Molecular Formula: C29H30ClF3N6O3S2
• Molecular Weight: 667.18 g/mol
• Exact Mass: 666.15
• 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-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide
• SMILES: 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/C29H30ClF3N6O3S2/c1-29(40)15-2-3-16(29)11-19(10-15)44(41,42)37-18-13-23-24(22-6-8-39(36-22)28(32)33)25(20-5-4-17(31)12-21(20)30)35-26(38(23)14-18)27-34-7-9-43-27/h4-9,12,15-16,18-19,25,28,37,40H,2-3,10-11,13-14H2,1H3/t15-,16?,18-,19?,25-,29?/m0/s1
• InChIKey: NVLAXLBOTKUAOI-GYDJTPNHSA-N
• XLogP: 5.37
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.18
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-hydroxy-8-methylbicyclo[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-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide (CID 155382987) 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-hydroxy-8-methylbicyclo[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-hydroxy-8-methylbicyclo[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-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide is 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-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide?

The InChIKey is NVLAXLBOTKUAOI-GYDJTPNHSA-N. The full InChI is InChI=1S/C29H30ClF3N6O3S2/c1-29(40)15-2-3-16(29)11-19(10-15)44(41,42)37-18-13-23-24(22-6-8-39(36-22)28(32)33)25(20-5-4-17(31)12-21(20)30)35-26(38(23)14-18)27-34-7-9-43-27/h4-9,12,15-16,18-19,25,28,37,40H,2-3,10-11,13-14H2,1H3/t15-,16?,18-,19?,25-,29?/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-hydroxy-8-methylbicyclo[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-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide has a molecular weight of 667.18 g/mol, XLogP of 5.37, 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-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide is sourced from PubChem (CID 155382987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).