N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide

C28H26F3N5O4 — CID 21049555

IUPACN-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide
SMILESCC(=O)N1CCCC1COc1cc(NC(=O)c2cccnc2Nc2cccc3c2CNC3=O)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O4/c1-16(37)36-10-4-5-19(36)15-40-20-12-17(28(29,30)31)11-18(13-20)34-27(39)22-7-3-9-32-25(22)35-24-8-2-6-21-23(24)14-33-26(21)38/h2-3,6-9,11-13,19H,4-5,10,14-15H2,1H3,(H,32,35)(H,33,38)(H,34,39)
InChIKeyWDATYEGXEUJKKP-UHFFFAOYSA-N
MW553.54 g/mol
LogP4.73
Rot. Bonds7

About N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide

N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide (PubChem CID 21049555) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide
PubChem CID21049555
Molecular FormulaC28H26F3N5O4
Molecular Weight553.54 g/mol
Exact Mass553.19
IUPAC NameN-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide
SMILESCC(=O)N1CCCC1COc1cc(NC(=O)c2cccnc2Nc2cccc3c2CNC3=O)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O4/c1-16(37)36-10-4-5-19(36)15-40-20-12-17(28(29,30)31)11-18(13-20)34-27(39)22-7-3-9-32-25(22)35-24-8-2-6-21-23(24)14-33-26(21)38/h2-3,6-9,11-13,19H,4-5,10,14-15H2,1H3,(H,32,35)(H,33,38)(H,34,39)
InChIKeyWDATYEGXEUJKKP-UHFFFAOYSA-N
XLogP4.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide (CID 21049555) is N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide is CC(=O)N1CCCC1COc1cc(NC(=O)c2cccnc2Nc2cccc3c2CNC3=O)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide?
The InChIKey is WDATYEGXEUJKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-16(37)36-10-4-5-19(36)15-40-20-12-17(28(29,30)31)11-18(13-20)34-27(39)22-7-3-9-32-25(22)35-24-8-2-6-21-23(24)14-33-26(21)38/h2-3,6-9,11-13,19H,4-5,10,14-15H2,1H3,(H,32,35)(H,33,38)(H,34,39).
What are the key properties of N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide?
N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 553.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-acetylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 21049555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).