2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone

C25H25F3N4O4S — CID 146870273

IUPAC2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone
SMILESCC1(C)COC(c2ccc(Nc3cc(CC(=O)[C@@H]4C[C@@H]4F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)=N1
InChIInChI=1S/C25H25F3N4O4S/c1-25(2)11-36-24(32-25)12-4-5-16(21(6-12)37(3,34)35)30-17-7-13(8-20(33)14-9-15(14)26)29-18-10-19(23(27)28)31-22(17)18/h4-7,14-15,23H,8-11H2,1-3H3,(H,29,30)/t14-,15+/m1/s1
InChIKeySNWVQCZKVMEIFB-CABCVRRESA-N
MW534.56 g/mol
LogP4.15
Rot. Bonds8

About 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone

2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone (PubChem CID 146870273) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone
PubChem CID146870273
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Name2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone
SMILESCC1(C)COC(c2ccc(Nc3cc(CC(=O)[C@@H]4C[C@@H]4F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)=N1
InChIInChI=1S/C25H25F3N4O4S/c1-25(2)11-36-24(32-25)12-4-5-16(21(6-12)37(3,34)35)30-17-7-13(8-20(33)14-9-15(14)26)29-18-10-19(23(27)28)31-22(17)18/h4-7,14-15,23H,8-11H2,1-3H3,(H,29,30)/t14-,15+/m1/s1
InChIKeySNWVQCZKVMEIFB-CABCVRRESA-N
XLogP4.15
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?
The IUPAC name of 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone (CID 146870273) is 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone.
What is the SMILES notation for 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?
The canonical SMILES for 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone is CC1(C)COC(c2ccc(Nc3cc(CC(=O)[C@@H]4C[C@@H]4F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)=N1.
What is the InChIKey of 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?
The InChIKey is SNWVQCZKVMEIFB-CABCVRRESA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-25(2)11-36-24(32-25)12-4-5-16(21(6-12)37(3,34)35)30-17-7-13(8-20(33)14-9-15(14)26)29-18-10-19(23(27)28)31-22(17)18/h4-7,14-15,23H,8-11H2,1-3H3,(H,29,30)/t14-,15+/m1/s1.
What are the key properties of 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?
2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone has a molecular weight of 534.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone is sourced from PubChem (CID 146870273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).