2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde

C53H52F2N6O — CID 142763292

IUPAC2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde
SMILESCCCc1ccnc2c1c(C1(c3c(Cc4cccc(F)c4C)n(-c4ccccc4)c4nccc(CCC)c34)CNCCN1C=O)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C53H52F2N6O/c1-5-15-37-25-27-57-51-47(37)49(45(60(51)41-19-9-7-10-20-41)31-39-17-13-23-43(54)35(39)3)53(33-56-29-30-59(53)34-62)50-46(32-40-18-14-24-44(55)36(40)4)61(42-21-11-8-12-22-42)52-48(50)38(16-6-2)26-28-58-52/h7-14,17-28,34,56H,5-6,15-16,29-33H2,1-4H3
InChIKeyBUENGDMVPDVJTA-UHFFFAOYSA-N
MW827.04 g/mol
LogP10.65
Rot. Bonds13

About 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde

2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde (PubChem CID 142763292) has the molecular formula C53H52F2N6O and a molecular weight of 827.04 g/mol. Its IUPAC name is 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde
PubChem CID142763292
Molecular FormulaC53H52F2N6O
Molecular Weight827.04 g/mol
Exact Mass826.42
IUPAC Name2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde
SMILESCCCc1ccnc2c1c(C1(c3c(Cc4cccc(F)c4C)n(-c4ccccc4)c4nccc(CCC)c34)CNCCN1C=O)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C53H52F2N6O/c1-5-15-37-25-27-57-51-47(37)49(45(60(51)41-19-9-7-10-20-41)31-39-17-13-23-43(54)35(39)3)53(33-56-29-30-59(53)34-62)50-46(32-40-18-14-24-44(55)36(40)4)61(42-21-11-8-12-22-42)52-48(50)38(16-6-2)26-28-58-52/h7-14,17-28,34,56H,5-6,15-16,29-33H2,1-4H3
InChIKeyBUENGDMVPDVJTA-UHFFFAOYSA-N
XLogP10.65
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde (CID 142763292) is 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde is CCCc1ccnc2c1c(C1(c3c(Cc4cccc(F)c4C)n(-c4ccccc4)c4nccc(CCC)c34)CNCCN1C=O)c(Cc1cccc(F)c1C)n2-c1ccccc1.
What is the InChIKey of 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is BUENGDMVPDVJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52F2N6O/c1-5-15-37-25-27-57-51-47(37)49(45(60(51)41-19-9-7-10-20-41)31-39-17-13-23-43(54)35(39)3)53(33-56-29-30-59(53)34-62)50-46(32-40-18-14-24-44(55)36(40)4)61(42-21-11-8-12-22-42)52-48(50)38(16-6-2)26-28-58-52/h7-14,17-28,34,56H,5-6,15-16,29-33H2,1-4H3.
What are the key properties of 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde?
2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 827.04 g/mol, XLogP of 10.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 142763292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).