2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride

C24H32Cl2FN3O3S — CID 130302753

About 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride

2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride (PubChem CID 130302753) has the molecular formula C24H32Cl2FN3O3S and a molecular weight of 532.51 g/mol. Its IUPAC name is 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride
• PubChem CID: 130302753
• Molecular Formula: C24H32Cl2FN3O3S
• Molecular Weight: 532.51 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride
• SMILES: Cc1c(-c2cccc(S(=O)(=O)C(C)C)c2)c2nc(C(C)(C)O)ccc2n1C/C(F)=C/CN.Cl.Cl
• InChI: InChI=1S/C24H30FN3O3S.2ClH/c1-15(2)32(30,31)19-8-6-7-17(13-19)22-16(3)28(14-18(25)11-12-26)20-9-10-21(24(4,5)29)27-23(20)22;;/h6-11,13,15,29H,12,14,26H2,1-5H3;2*1H/b18-11-
• InChIKey: KCKCLTQZRJFXFM-LITYSXFKSA-N
• XLogP: 5.08
• TPSA: 98.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride?

The IUPAC name of 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride (CID 130302753) is 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride.

What is the SMILES notation for 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride?

The canonical SMILES for 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride is Cc1c(-c2cccc(S(=O)(=O)C(C)C)c2)c2nc(C(C)(C)O)ccc2n1C/C(F)=C/CN.Cl.Cl.

What is the InChIKey of 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride?

The InChIKey is KCKCLTQZRJFXFM-LITYSXFKSA-N. The full InChI is InChI=1S/C24H30FN3O3S.2ClH/c1-15(2)32(30,31)19-8-6-7-17(13-19)22-16(3)28(14-18(25)11-12-26)20-9-10-21(24(4,5)29)27-23(20)22;;/h6-11,13,15,29H,12,14,26H2,1-5H3;2*1H/b18-11-;;.

What are the key properties of 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride?

2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride has a molecular weight of 532.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 130302753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).