2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde

C45H34Cl2F2N6O3 — CID 142763294

IUPAC2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde
SMILESCc1ccc(F)cc1Oc1c(C2(c3c(Oc4cc(F)ccc4C)n(-c4ccccc4)c4c(Cl)nccc34)CNCCN2C=O)c2ccnc(Cl)c2n1-c1ccccc1
InChIInChI=1S/C45H34Cl2F2N6O3/c1-27-13-15-29(48)23-35(27)57-43-37(33-17-19-51-41(46)39(33)54(43)31-9-5-3-6-10-31)45(25-50-21-22-53(45)26-56)38-34-18-20-52-42(47)40(34)55(32-11-7-4-8-12-32)44(38)58-36-24-30(49)16-14-28(36)2/h3-20,23-24,26,50H,21-22,25H2,1-2H3
InChIKeyYPSKZXYLTORINK-UHFFFAOYSA-N
MW815.71 g/mol
LogP10.46
Rot. Bonds9

About 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde

2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde (PubChem CID 142763294) has the molecular formula C45H34Cl2F2N6O3 and a molecular weight of 815.71 g/mol. Its IUPAC name is 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde
PubChem CID142763294
Molecular FormulaC45H34Cl2F2N6O3
Molecular Weight815.71 g/mol
Exact Mass814.20
IUPAC Name2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde
SMILESCc1ccc(F)cc1Oc1c(C2(c3c(Oc4cc(F)ccc4C)n(-c4ccccc4)c4c(Cl)nccc34)CNCCN2C=O)c2ccnc(Cl)c2n1-c1ccccc1
InChIInChI=1S/C45H34Cl2F2N6O3/c1-27-13-15-29(48)23-35(27)57-43-37(33-17-19-51-41(46)39(33)54(43)31-9-5-3-6-10-31)45(25-50-21-22-53(45)26-56)38-34-18-20-52-42(47)40(34)55(32-11-7-4-8-12-32)44(38)58-36-24-30(49)16-14-28(36)2/h3-20,23-24,26,50H,21-22,25H2,1-2H3
InChIKeyYPSKZXYLTORINK-UHFFFAOYSA-N
XLogP10.46
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.71
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde (CID 142763294) is 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde is Cc1ccc(F)cc1Oc1c(C2(c3c(Oc4cc(F)ccc4C)n(-c4ccccc4)c4c(Cl)nccc34)CNCCN2C=O)c2ccnc(Cl)c2n1-c1ccccc1.
What is the InChIKey of 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is YPSKZXYLTORINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34Cl2F2N6O3/c1-27-13-15-29(48)23-35(27)57-43-37(33-17-19-51-41(46)39(33)54(43)31-9-5-3-6-10-31)45(25-50-21-22-53(45)26-56)38-34-18-20-52-42(47)40(34)55(32-11-7-4-8-12-32)44(38)58-36-24-30(49)16-14-28(36)2/h3-20,23-24,26,50H,21-22,25H2,1-2H3.
What are the key properties of 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde?
2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 815.71 g/mol, XLogP of 10.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 142763294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).