1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C24H24FN5O3S — CID 158108746

IUPAC1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)cc(CC(=O)[C@H]3C[C@H]3F)nc2C1
InChIInChI=1S/C24H24FN5O3S/c1-13-6-19-24(27-13)20(8-15(28-19)9-22(31)16-10-17(16)25)29-18-5-4-14(7-23(18)34(3,32)33)21-11-30(2)12-26-21/h4-5,7-8,11-12,16-17H,6,9-10H2,1-3H3,(H,28,29)/t16-,17+/m0/s1
InChIKeyFQDVGGWVUSKGCX-DLBZAZTESA-N
MW481.55 g/mol
LogP3.75
Rot. Bonds7

About 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 158108746) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID158108746
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)cc(CC(=O)[C@H]3C[C@H]3F)nc2C1
InChIInChI=1S/C24H24FN5O3S/c1-13-6-19-24(27-13)20(8-15(28-19)9-22(31)16-10-17(16)25)29-18-5-4-14(7-23(18)34(3,32)33)21-11-30(2)12-26-21/h4-5,7-8,11-12,16-17H,6,9-10H2,1-3H3,(H,28,29)/t16-,17+/m0/s1
InChIKeyFQDVGGWVUSKGCX-DLBZAZTESA-N
XLogP3.75
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 158108746) is 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CC1=Nc2c(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)cc(CC(=O)[C@H]3C[C@H]3F)nc2C1.
What is the InChIKey of 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is FQDVGGWVUSKGCX-DLBZAZTESA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-13-6-19-24(27-13)20(8-15(28-19)9-22(31)16-10-17(16)25)29-18-5-4-14(7-23(18)34(3,32)33)21-11-30(2)12-26-21/h4-5,7-8,11-12,16-17H,6,9-10H2,1-3H3,(H,28,29)/t16-,17+/m0/s1.
What are the key properties of 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 481.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 158108746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).