2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole

C28H33F2N3O3S2 — CID 59331223

About 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole

2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole (PubChem CID 59331223) has the molecular formula C28H33F2N3O3S2 and a molecular weight of 561.72 g/mol. Its IUPAC name is 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole
• PubChem CID: 59331223
• Molecular Formula: C28H33F2N3O3S2
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole
• SMILES: O=S(=O)(c1ccc(C(CC2CCOCC2)c2ccc(-c3ncc(CN4CCC(F)(F)C4)s3)[nH]2)cc1)C1CC1
• InChI: InChI=1S/C28H33F2N3O3S2/c29-28(30)11-12-33(18-28)17-21-16-31-27(37-21)26-8-7-25(32-26)24(15-19-9-13-36-14-10-19)20-1-3-22(4-2-20)38(34,35)23-5-6-23/h1-4,7-8,16,19,23-24,32H,5-6,9-15,17-18H2
• InChIKey: QXHKCPVUNPWSMV-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole?

The IUPAC name of 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole (CID 59331223) is 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole.

What is the SMILES notation for 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole?

The canonical SMILES for 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole is O=S(=O)(c1ccc(C(CC2CCOCC2)c2ccc(-c3ncc(CN4CCC(F)(F)C4)s3)[nH]2)cc1)C1CC1.

What is the InChIKey of 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole?

The InChIKey is QXHKCPVUNPWSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O3S2/c29-28(30)11-12-33(18-28)17-21-16-31-27(37-21)26-8-7-25(32-26)24(15-19-9-13-36-14-10-19)20-1-3-22(4-2-20)38(34,35)23-5-6-23/h1-4,7-8,16,19,23-24,32H,5-6,9-15,17-18H2.

What are the key properties of 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole?

2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole has a molecular weight of 561.72 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 59331223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).