N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide

C27H32ClFN4O4S2 — CID 155648024

About N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide

N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide (PubChem CID 155648024) has the molecular formula C27H32ClFN4O4S2 and a molecular weight of 595.16 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide
• PubChem CID: 155648024
• Molecular Formula: C27H32ClFN4O4S2
• Molecular Weight: 595.16 g/mol
• Exact Mass: 594.15
• IUPAC Name: N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide
• SMILES: CC1=C2CC(NS(=O)(=O)C3C4CCC3CC(O)(C(C)O)C4)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H32ClFN4O4S2/c1-14-22-10-19(32-39(36,37)24-16-3-4-17(24)12-27(35,11-16)15(2)34)13-33(22)25(26-30-7-8-38-26)31-23(14)20-6-5-18(29)9-21(20)28/h5-9,15-17,19,23-24,32,34-35H,3-4,10-13H2,1-2H3/t15?,16?,17?,19?,23-,24?,27?/m1/s1
• InChIKey: XBSDXZFZCFSEKI-MBTKKHCYSA-N
• XLogP: 4.01
• TPSA: 115.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.16
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide?

The IUPAC name of N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide (CID 155648024) is N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide.

What is the SMILES notation for N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide?

The canonical SMILES for N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide is CC1=C2CC(NS(=O)(=O)C3C4CCC3CC(O)(C(C)O)C4)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide?

The InChIKey is XBSDXZFZCFSEKI-MBTKKHCYSA-N. The full InChI is InChI=1S/C27H32ClFN4O4S2/c1-14-22-10-19(32-39(36,37)24-16-3-4-17(24)12-27(35,11-16)15(2)34)13-33(22)25(26-30-7-8-38-26)31-23(14)20-6-5-18(29)9-21(20)28/h5-9,15-17,19,23-24,32,34-35H,3-4,10-13H2,1-2H3/t15?,16?,17?,19?,23-,24?,27?/m1/s1.

What are the key properties of N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide?

N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide has a molecular weight of 595.16 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(1-hydroxyethyl)bicyclo[3.2.1]octane-8-sulfonamide is sourced from PubChem (CID 155648024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).