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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[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
SMILESCc1c(-c2cccc(S(=O)(=O)C(C)C)c2)c2nc(C(C)(C)O)ccc2n1C/C(F)=C/CN.Cl.Cl
InChIInChI=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-;;
InChIKeyKCKCLTQZRJFXFM-LITYSXFKSA-N
MW532.51 g/mol
LogP5.08
Rot. Bonds7

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 Name2-[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 CID130302753
Molecular FormulaC24H32Cl2FN3O3S
Molecular Weight532.51 g/mol
Exact Mass531.15
IUPAC Name2-[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
SMILESCc1c(-c2cccc(S(=O)(=O)C(C)C)c2)c2nc(C(C)(C)O)ccc2n1C/C(F)=C/CN.Cl.Cl
InChIInChI=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-;;
InChIKeyKCKCLTQZRJFXFM-LITYSXFKSA-N
XLogP5.08
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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).

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