2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde

C47H40F2N6O3 — CID 142763280

IUPAC2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde
SMILESCc1cnc2c(C3(c4c(Oc5cc(F)ccc5C)n(-c5ccccc5)c5cc(C)cnc45)CNCCN3C=O)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C47H40F2N6O3/c1-29-21-37-43(51-25-29)41(45(54(37)35-11-7-5-8-12-35)57-39-23-33(48)17-15-31(39)3)47(27-50-19-20-53(47)28-56)42-44-38(22-30(2)26-52-44)55(36-13-9-6-10-14-36)46(42)58-40-24-34(49)18-16-32(40)4/h5-18,21-26,28,50H,19-20,27H2,1-4H3
InChIKeyLYOUPKQSFMFETI-UHFFFAOYSA-N
MW774.87 g/mol
LogP9.77
Rot. Bonds9

About 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde

2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde (PubChem CID 142763280) has the molecular formula C47H40F2N6O3 and a molecular weight of 774.87 g/mol. Its IUPAC name is 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde
PubChem CID142763280
Molecular FormulaC47H40F2N6O3
Molecular Weight774.87 g/mol
Exact Mass774.31
IUPAC Name2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde
SMILESCc1cnc2c(C3(c4c(Oc5cc(F)ccc5C)n(-c5ccccc5)c5cc(C)cnc45)CNCCN3C=O)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C47H40F2N6O3/c1-29-21-37-43(51-25-29)41(45(54(37)35-11-7-5-8-12-35)57-39-23-33(48)17-15-31(39)3)47(27-50-19-20-53(47)28-56)42-44-38(22-30(2)26-52-44)55(36-13-9-6-10-14-36)46(42)58-40-24-34(49)18-16-32(40)4/h5-18,21-26,28,50H,19-20,27H2,1-4H3
InChIKeyLYOUPKQSFMFETI-UHFFFAOYSA-N
XLogP9.77
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.87
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde
CID 142763294
[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride
CID 66922340
2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridine
CID 91252318
[2-(5-fluoro-2-methylphenoxy)-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 52946960
[2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 143839412
[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56678526
2-(5-fluoro-2-methylphenoxy)-6-methylsulfonyl-1-phenylindole-3-carboxylic acid
CID 66920479
2-(5-fluoro-2-methylphenoxy)-5-methoxy-1-phenylpyrrolo[2,3-c]pyridine
CID 141317979
[2-(2,5-difluorophenoxy)-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56678780
[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 53346499
2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol
CID 141317965
2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride
CID 66922159

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde (CID 142763280) is 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde is Cc1cnc2c(C3(c4c(Oc5cc(F)ccc5C)n(-c5ccccc5)c5cc(C)cnc45)CNCCN3C=O)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1.
What is the InChIKey of 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is LYOUPKQSFMFETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F2N6O3/c1-29-21-37-43(51-25-29)41(45(54(37)35-11-7-5-8-12-35)57-39-23-33(48)17-15-31(39)3)47(27-50-19-20-53(47)28-56)42-44-38(22-30(2)26-52-44)55(36-13-9-6-10-14-36)46(42)58-40-24-34(49)18-16-32(40)4/h5-18,21-26,28,50H,19-20,27H2,1-4H3.
What are the key properties of 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde?
2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 774.87 g/mol, XLogP of 9.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 142763280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).