N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide

C33H31ClF3N7O3S2 — CID 155382870

About N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide

N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide (PubChem CID 155382870) has the molecular formula C33H31ClF3N7O3S2 and a molecular weight of 730.24 g/mol. Its IUPAC name is N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide
• PubChem CID: 155382870
• Molecular Formula: C33H31ClF3N7O3S2
• Molecular Weight: 730.24 g/mol
• Exact Mass: 729.16
• IUPAC Name: N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide
• SMILES: O=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)C1CC2CCC(C1)C2(O)c1ccccn1
• InChI: InChI=1S/C33H31ClF3N7O3S2/c34-24-15-20(35)6-7-23(24)29-28(25-8-11-44(41-25)32(36)37)26-16-21(17-43(26)30(40-29)31-39-10-12-48-31)42-49(46,47)22-13-18-4-5-19(14-22)33(18,45)27-3-1-2-9-38-27/h1-3,6-12,15,18-19,21-22,29,32,42,45H,4-5,13-14,16-17H2/t18?,19?,21?,22?,29-,33?/m0/s1
• InChIKey: TYWSENAZVMDYNX-RZTIZHKZSA-N
• XLogP: 5.91
• TPSA: 125.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.24
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide?

The IUPAC name of N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide (CID 155382870) is N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide.

What is the SMILES notation for N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide?

The canonical SMILES for N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide is O=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)C1CC2CCC(C1)C2(O)c1ccccn1.

What is the InChIKey of N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide?

The InChIKey is TYWSENAZVMDYNX-RZTIZHKZSA-N. The full InChI is InChI=1S/C33H31ClF3N7O3S2/c34-24-15-20(35)6-7-23(24)29-28(25-8-11-44(41-25)32(36)37)26-16-21(17-43(26)30(40-29)31-39-10-12-48-31)42-49(46,47)22-13-18-4-5-19(14-22)33(18,45)27-3-1-2-9-38-27/h1-3,6-12,15,18-19,21-22,29,32,42,45H,4-5,13-14,16-17H2/t18?,19?,21?,22?,29-,33?/m0/s1.

What are the key properties of N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide?

N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide has a molecular weight of 730.24 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-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-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide is sourced from PubChem (CID 155382870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).