4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one

C28H26ClFN4O3 — CID 163389592

IUPAC4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(Cn2cc(-c3ccc(Cl)c(F)c3)c3ccc(C(=O)N4CCNC(=O)C4(C)C)nc32)cc1
InChIInChI=1S/C28H26ClFN4O3/c1-28(2)27(36)31-12-13-34(28)26(35)24-11-9-20-21(18-6-10-22(29)23(30)14-18)16-33(25(20)32-24)15-17-4-7-19(37-3)8-5-17/h4-11,14,16H,12-13,15H2,1-3H3,(H,31,36)
InChIKeyCCNRRINFYZXAND-UHFFFAOYSA-N
MW520.99 g/mol
LogP4.90
Rot. Bonds5

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

4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 163389592) has the molecular formula C28H26ClFN4O3 and a molecular weight of 520.99 g/mol. Its IUPAC name is 4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID163389592
Molecular FormulaC28H26ClFN4O3
Molecular Weight520.99 g/mol
Exact Mass520.17
IUPAC Name4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(Cn2cc(-c3ccc(Cl)c(F)c3)c3ccc(C(=O)N4CCNC(=O)C4(C)C)nc32)cc1
InChIInChI=1S/C28H26ClFN4O3/c1-28(2)27(36)31-12-13-34(28)26(35)24-11-9-20-21(18-6-10-22(29)23(30)14-18)16-33(25(20)32-24)15-17-4-7-19(37-3)8-5-17/h4-11,14,16H,12-13,15H2,1-3H3,(H,31,36)
InChIKeyCCNRRINFYZXAND-UHFFFAOYSA-N
XLogP4.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one (CID 163389592) is 4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one is COc1ccc(Cn2cc(-c3ccc(Cl)c(F)c3)c3ccc(C(=O)N4CCNC(=O)C4(C)C)nc32)cc1.
What is the InChIKey of 4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is CCNRRINFYZXAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O3/c1-28(2)27(36)31-12-13-34(28)26(35)24-11-9-20-21(18-6-10-22(29)23(30)14-18)16-33(25(20)32-24)15-17-4-7-19(37-3)8-5-17/h4-11,14,16H,12-13,15H2,1-3H3,(H,31,36).
What are the key properties of 4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[3-(4-chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 520.99 g/mol, XLogP of 4.90, 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-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 163389592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).