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

C23H24ClF3N2O4S — CID 44511335

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

(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (PubChem CID 44511335) has the molecular formula C23H24ClF3N2O4S and a molecular weight of 516.97 g/mol. Its IUPAC name is (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
• PubChem CID: 44511335
• Molecular Formula: C23H24ClF3N2O4S
• Molecular Weight: 516.97 g/mol
• Exact Mass: 516.11
• IUPAC Name: (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
• SMILES: CC(C)(C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
• InChI: InChI=1S/C23H24ClF3N2O4S/c1-21(2,17-9-15(24)6-13-4-5-33-20(13)17)12-22(30,23(25,26)27)10-16-7-14-8-19(34(3,31)32)28-11-18(14)29-16/h6-9,11,29-30H,4-5,10,12H2,1-3H3/t22-/m0/s1
• InChIKey: MMLQNZJQWVCHAX-QFIPXVFZSA-N
• XLogP: 4.76
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.97
LogP ≤ 5	4.76
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)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?

The IUPAC name of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (CID 44511335) is (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

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

The canonical SMILES for (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is CC(C)(C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2.

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

The InChIKey is MMLQNZJQWVCHAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24ClF3N2O4S/c1-21(2,17-9-15(24)6-13-4-5-33-20(13)17)12-22(30,23(25,26)27)10-16-7-14-8-19(34(3,31)32)28-11-18(14)29-16/h6-9,11,29-30H,4-5,10,12H2,1-3H3/t22-/m0/s1.

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

(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol has a molecular weight of 516.97 g/mol, XLogP of 4.76, 6 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)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is sourced from PubChem (CID 44511335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).