N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide

C23H20F2N4O3 — CID 44552811

IUPACN-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C23H20F2N4O3/c24-23(25)32-19-9-8-15(13-27-19)14-28-21(30)20-17-6-1-2-7-18(17)22(31)29(20)12-10-16-5-3-4-11-26-16/h1-9,11,13,20,23H,10,12,14H2,(H,28,30)
InChIKeyOUYULONQGHHEEU-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.13
Rot. Bonds8

About N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide

N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide (PubChem CID 44552811) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
PubChem CID44552811
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC NameN-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C23H20F2N4O3/c24-23(25)32-19-9-8-15(13-27-19)14-28-21(30)20-17-6-1-2-7-18(17)22(31)29(20)12-10-16-5-3-4-11-26-16/h1-9,11,13,20,23H,10,12,14H2,(H,28,30)
InChIKeyOUYULONQGHHEEU-UHFFFAOYSA-N
XLogP3.13
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide (CID 44552811) is N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1.
What is the InChIKey of N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The InChIKey is OUYULONQGHHEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c24-23(25)32-19-9-8-15(13-27-19)14-28-21(30)20-17-6-1-2-7-18(17)22(31)29(20)12-10-16-5-3-4-11-26-16/h1-9,11,13,20,23H,10,12,14H2,(H,28,30).
What are the key properties of N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide has a molecular weight of 438.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44552811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).