4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C39H30F3N5O2 — CID 168948111

IUPAC4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1C#CC#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(-c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C39H30F3N5O2/c40-27-10-11-34(41)31(20-27)36(5-3-1-2-4-28-29-14-17-45-38(29)46-21-32(28)37(43)48)47-22-33-30(39(47)49)18-26(19-35(33)42)24-8-6-23(7-9-24)25-12-15-44-16-13-25/h6-11,14,17-21,25,36,44H,5,12-13,15-16,22H2,(H2,43,48)(H,45,46)
InChIKeyVKBJAZDCMIMMHH-UHFFFAOYSA-N
MW657.70 g/mol
LogP6.36
Rot. Bonds6

About 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 168948111) has the molecular formula C39H30F3N5O2 and a molecular weight of 657.70 g/mol. Its IUPAC name is 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID168948111
Molecular FormulaC39H30F3N5O2
Molecular Weight657.70 g/mol
Exact Mass657.24
IUPAC Name4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1C#CC#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(-c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C39H30F3N5O2/c40-27-10-11-34(41)31(20-27)36(5-3-1-2-4-28-29-14-17-45-38(29)46-21-32(28)37(43)48)47-22-33-30(39(47)49)18-26(19-35(33)42)24-8-6-23(7-9-24)25-12-15-44-16-13-25/h6-11,14,17-21,25,36,44H,5,12-13,15-16,22H2,(H2,43,48)(H,45,46)
InChIKeyVKBJAZDCMIMMHH-UHFFFAOYSA-N
XLogP6.36
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 168948111) is 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]ccc2c1C#CC#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(-c3ccc(C4CCNCC4)cc3)cc2C1=O.
What is the InChIKey of 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is VKBJAZDCMIMMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F3N5O2/c40-27-10-11-34(41)31(20-27)36(5-3-1-2-4-28-29-14-17-45-38(29)46-21-32(28)37(43)48)47-22-33-30(39(47)49)18-26(19-35(33)42)24-8-6-23(7-9-24)25-12-15-44-16-13-25/h6-11,14,17-21,25,36,44H,5,12-13,15-16,22H2,(H2,43,48)(H,45,46).
What are the key properties of 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 657.70 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 168948111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).