(2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide

C28H27ClF2N4O4S — CID 73387842

About (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide

(2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide (PubChem CID 73387842) has the molecular formula C28H27ClF2N4O4S and a molecular weight of 589.06 g/mol. Its IUPAC name is (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide
• PubChem CID: 73387842
• Molecular Formula: C28H27ClF2N4O4S
• Molecular Weight: 589.06 g/mol
• Exact Mass: 588.14
• IUPAC Name: (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide
• SMILES: CCCS(=O)(=O)N(C(=O)[C@H](N)C(C)C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C28H27ClF2N4O4S/c1-4-11-40(38,39)35(28(37)25(32)15(2)3)22-10-9-21(30)23(24(22)31)26(36)20-14-34-27-19(20)12-17(13-33-27)16-5-7-18(29)8-6-16/h5-10,12-15,25H,4,11,32H2,1-3H3,(H,33,34)/t25-/m1/s1
• InChIKey: WAYYMVCPXQYBLD-RUZDIDTESA-N
• XLogP: 5.45
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide?

The IUPAC name of (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide (CID 73387842) is (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide.

What is the SMILES notation for (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide?

The canonical SMILES for (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide is CCCS(=O)(=O)N(C(=O)[C@H](N)C(C)C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide?

The InChIKey is WAYYMVCPXQYBLD-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27ClF2N4O4S/c1-4-11-40(38,39)35(28(37)25(32)15(2)3)22-10-9-21(30)23(24(22)31)26(36)20-14-34-27-19(20)12-17(13-33-27)16-5-7-18(29)8-6-16/h5-10,12-15,25H,4,11,32H2,1-3H3,(H,33,34)/t25-/m1/s1.

What are the key properties of (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide?

(2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide has a molecular weight of 589.06 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methyl-N-propylsulfonylbutanamide is sourced from PubChem (CID 73387842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).