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

C24H29ClFN3O3S — CID 130340697

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

2-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol (PubChem CID 130340697) has the molecular formula C24H29ClFN3O3S and a molecular weight of 494.03 g/mol. Its IUPAC name is 2-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol
• PubChem CID: 130340697
• Molecular Formula: C24H29ClFN3O3S
• Molecular Weight: 494.03 g/mol
• Exact Mass: 493.16
• IUPAC Name: 2-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol
• SMILES: Cc1c(-c2cccc(S(=O)(=O)C(C)C)c2)c2nc(C(C)(C)O)ccc2n1C/C(F)=C/CNCl
• InChI: InChI=1S/C24H29ClFN3O3S/c1-15(2)33(31,32)19-8-6-7-17(13-19)22-16(3)29(14-18(26)11-12-27-25)20-9-10-21(24(4,5)30)28-23(20)22/h6-11,13,15,27,30H,12,14H2,1-5H3/b18-11-
• InChIKey: QBEXAGQUVXPABO-WQRHYEAKSA-N
• XLogP: 5.02
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.03
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol (CID 130340697) is 2-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol.

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

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

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

The InChIKey is QBEXAGQUVXPABO-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H29ClFN3O3S/c1-15(2)33(31,32)19-8-6-7-17(13-19)22-16(3)29(14-18(26)11-12-27-25)20-9-10-21(24(4,5)30)28-23(20)22/h6-11,13,15,27,30H,12,14H2,1-5H3/b18-11-.

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

2-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol has a molecular weight of 494.03 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol is sourced from PubChem (CID 130340697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).