(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol

C24H26ClF3N2O4S — CID 44545375

About (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol

(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol (PubChem CID 44545375) has the molecular formula C24H26ClF3N2O4S and a molecular weight of 531.00 g/mol. Its IUPAC name is (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
• PubChem CID: 44545375
• Molecular Formula: C24H26ClF3N2O4S
• Molecular Weight: 531.00 g/mol
• Exact Mass: 530.13
• IUPAC Name: (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
• SMILES: CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3cc(Cl)cc4c3OCC4)C(F)(F)F)[nH]c2cn1
• InChI: InChI=1S/C24H26ClF3N2O4S/c1-4-35(32,33)20-9-15-8-17(30-19(15)12-29-20)11-23(31,24(26,27)28)13-22(2,3)18-10-16(25)7-14-5-6-34-21(14)18/h7-10,12,30-31H,4-6,11,13H2,1-3H3/t23-/m0/s1
• InChIKey: UCFFKVYEVLDQRH-QHCPKHFHSA-N
• XLogP: 5.15
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.00
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?

The IUPAC name of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol (CID 44545375) is (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol.

What is the SMILES notation for (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?

The canonical SMILES for (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol is CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3cc(Cl)cc4c3OCC4)C(F)(F)F)[nH]c2cn1.

What is the InChIKey of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?

The InChIKey is UCFFKVYEVLDQRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26ClF3N2O4S/c1-4-35(32,33)20-9-15-8-17(30-19(15)12-29-20)11-23(31,24(26,27)28)13-22(2,3)18-10-16(25)7-14-5-6-34-21(14)18/h7-10,12,30-31H,4-6,11,13H2,1-3H3/t23-/m0/s1.

What are the key properties of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?

(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol has a molecular weight of 531.00 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol is sourced from PubChem (CID 44545375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).