N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide

C27H20F2N4O2 — CID 67086292

IUPACN-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1Nc1cccc(-c2cccc3c2CNC3=O)c1
InChIInChI=1S/C27H20F2N4O2/c28-23-10-9-16(12-24(23)29)14-31-27(35)21-8-3-11-30-25(21)33-18-5-1-4-17(13-18)19-6-2-7-20-22(19)15-32-26(20)34/h1-13H,14-15H2,(H,30,33)(H,31,35)(H,32,34)
InChIKeyDWACOSGOJFJTQR-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.94
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide (PubChem CID 67086292) has the molecular formula C27H20F2N4O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide
PubChem CID67086292
Molecular FormulaC27H20F2N4O2
Molecular Weight470.48 g/mol
Exact Mass470.16
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1Nc1cccc(-c2cccc3c2CNC3=O)c1
InChIInChI=1S/C27H20F2N4O2/c28-23-10-9-16(12-24(23)29)14-31-27(35)21-8-3-11-30-25(21)33-18-5-1-4-17(13-18)19-6-2-7-20-22(19)15-32-26(20)34/h1-13H,14-15H2,(H,30,33)(H,31,35)(H,32,34)
InChIKeyDWACOSGOJFJTQR-UHFFFAOYSA-N
XLogP4.94
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide (CID 67086292) is N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cccnc1Nc1cccc(-c2cccc3c2CNC3=O)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide?
The InChIKey is DWACOSGOJFJTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2/c28-23-10-9-16(12-24(23)29)14-31-27(35)21-8-3-11-30-25(21)33-18-5-1-4-17(13-18)19-6-2-7-20-22(19)15-32-26(20)34/h1-13H,14-15H2,(H,30,33)(H,31,35)(H,32,34).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide has a molecular weight of 470.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[3-(1-oxo-2,3-dihydroisoindol-4-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 67086292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).