4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one

C25H28ClFN4O3 — CID 163389565

IUPAC4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCOCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCNC(=O)C3(C)C)nc21
InChIInChI=1S/C25H28ClFN4O3/c1-24(2,14-34-5)31-13-17(15-6-8-18(26)19(27)12-15)16-7-9-20(29-21(16)31)22(32)30-11-10-28-23(33)25(30,3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,28,33)
InChIKeyLGQWGEFVKHTXIM-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.23
Rot. Bonds5

About 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one

4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 163389565) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID163389565
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCOCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCNC(=O)C3(C)C)nc21
InChIInChI=1S/C25H28ClFN4O3/c1-24(2,14-34-5)31-13-17(15-6-8-18(26)19(27)12-15)16-7-9-20(29-21(16)31)22(32)30-11-10-28-23(33)25(30,3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,28,33)
InChIKeyLGQWGEFVKHTXIM-UHFFFAOYSA-N
XLogP4.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one (CID 163389565) is 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one is COCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCNC(=O)C3(C)C)nc21.
What is the InChIKey of 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is LGQWGEFVKHTXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-24(2,14-34-5)31-13-17(15-6-8-18(26)19(27)12-15)16-7-9-20(29-21(16)31)22(32)30-11-10-28-23(33)25(30,3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,28,33).
What are the key properties of 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 486.98 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 163389565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).