4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C59H47BrF6N10O3 — CID 159062533

IUPAC4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCC(=O)c1c(C)n(-c2ccc(C#N)cc2)c2cc(C(F)F)cnc12.Cc1c(C(=O)CBr)c2ncc(C(F)F)cc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ncc(C(F)F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22F2N4O.C18H12BrF2N3O.C18H13F2N3O/c1-15-21(20(30)14-28-9-3-2-4-10-28)22-19(11-17(13-27-22)23(24)25)29(15)18-7-5-16(12-26)6-8-18;1-10-16(15(25)7-19)17-14(6-12(9-23-17)18(20)21)24(10)13-4-2-11(8-22)3-5-13;1-10-16(11(2)24)17-15(7-13(9-22-17)18(19)20)23(10)14-5-3-12(8-21)4-6-14/h5-8,11,13,23H,2-4,9-10,14H2,1H3;2-6,9,18H,7H2,1H3;3-7,9,18H,1-2H3
InChIKeyJYQMYDQZFJHXFD-UHFFFAOYSA-N
MW1137.98 g/mol
LogP13.88
Rot. Bonds12

About 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 159062533) has the molecular formula C59H47BrF6N10O3 and a molecular weight of 1137.98 g/mol. Its IUPAC name is 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID159062533
Molecular FormulaC59H47BrF6N10O3
Molecular Weight1137.98 g/mol
Exact Mass1136.29
IUPAC Name4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCC(=O)c1c(C)n(-c2ccc(C#N)cc2)c2cc(C(F)F)cnc12.Cc1c(C(=O)CBr)c2ncc(C(F)F)cc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ncc(C(F)F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22F2N4O.C18H12BrF2N3O.C18H13F2N3O/c1-15-21(20(30)14-28-9-3-2-4-10-28)22-19(11-17(13-27-22)23(24)25)29(15)18-7-5-16(12-26)6-8-18;1-10-16(15(25)7-19)17-14(6-12(9-23-17)18(20)21)24(10)13-4-2-11(8-22)3-5-13;1-10-16(11(2)24)17-15(7-13(9-22-17)18(19)20)23(10)14-5-3-12(8-21)4-6-14/h5-8,11,13,23H,2-4,9-10,14H2,1H3;2-6,9,18H,7H2,1H3;3-7,9,18H,1-2H3
InChIKeyJYQMYDQZFJHXFD-UHFFFAOYSA-N
XLogP13.88
TPSA179.28 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.98
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 159062533) is 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is CC(=O)c1c(C)n(-c2ccc(C#N)cc2)c2cc(C(F)F)cnc12.Cc1c(C(=O)CBr)c2ncc(C(F)F)cc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ncc(C(F)F)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is JYQMYDQZFJHXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O.C18H12BrF2N3O.C18H13F2N3O/c1-15-21(20(30)14-28-9-3-2-4-10-28)22-19(11-17(13-27-22)23(24)25)29(15)18-7-5-16(12-26)6-8-18;1-10-16(15(25)7-19)17-14(6-12(9-23-17)18(20)21)24(10)13-4-2-11(8-22)3-5-13;1-10-16(11(2)24)17-15(7-13(9-22-17)18(19)20)23(10)14-5-3-12(8-21)4-6-14/h5-8,11,13,23H,2-4,9-10,14H2,1H3;2-6,9,18H,7H2,1H3;3-7,9,18H,1-2H3.
What are the key properties of 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 1137.98 g/mol, XLogP of 13.88, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[3-(2-bromoacetyl)-6-(difluoromethyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile;4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 159062533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).