6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile

C20H15F2N5O3 — CID 156867394

IUPAC6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)cc(N)nc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H15F2N5O3/c21-18(22)12-6-15(24)25-17(13(12)7-23)9-1-2-11-10(5-9)8-27(20(11)30)14-3-4-16(28)26-19(14)29/h1-2,5-6,14,18H,3-4,8H2,(H2,24,25)(H,26,28,29)
InChIKeyNWVHSOCVTQQNDB-UHFFFAOYSA-N
MW411.37 g/mol
LogP1.90
Rot. Bonds3

About 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile

6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile (PubChem CID 156867394) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile
PubChem CID156867394
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)cc(N)nc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H15F2N5O3/c21-18(22)12-6-15(24)25-17(13(12)7-23)9-1-2-11-10(5-9)8-27(20(11)30)14-3-4-16(28)26-19(14)29/h1-2,5-6,14,18H,3-4,8H2,(H2,24,25)(H,26,28,29)
InChIKeyNWVHSOCVTQQNDB-UHFFFAOYSA-N
XLogP1.90
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile (CID 156867394) is 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile is N#Cc1c(C(F)F)cc(N)nc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile?
The InChIKey is NWVHSOCVTQQNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c21-18(22)12-6-15(24)25-17(13(12)7-23)9-1-2-11-10(5-9)8-27(20(11)30)14-3-4-16(28)26-19(14)29/h1-2,5-6,14,18H,3-4,8H2,(H2,24,25)(H,26,28,29).
What are the key properties of 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile?
6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile has a molecular weight of 411.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(difluoromethyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 156867394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).