2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one

C19H16FN5O — CID 11175501

IUPAC2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C19H16FN5O/c1-11-17(22-23-25(11)16-3-2-8-21-18(16)20)12-4-7-15-13(9-12)10-24(19(15)26)14-5-6-14/h2-4,7-9,14H,5-6,10H2,1H3
InChIKeyXZBFQWRAIYRPPZ-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.90
Rot. Bonds3

About 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one

2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (PubChem CID 11175501) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
PubChem CID11175501
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C19H16FN5O/c1-11-17(22-23-25(11)16-3-2-8-21-18(16)20)12-4-7-15-13(9-12)10-24(19(15)26)14-5-6-14/h2-4,7-9,14H,5-6,10H2,1H3
InChIKeyXZBFQWRAIYRPPZ-UHFFFAOYSA-N
XLogP2.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (CID 11175501) is 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F.
What is the InChIKey of 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The InChIKey is XZBFQWRAIYRPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-11-17(22-23-25(11)16-3-2-8-21-18(16)20)12-4-7-15-13(9-12)10-24(19(15)26)14-5-6-14/h2-4,7-9,14H,5-6,10H2,1H3.
What are the key properties of 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one has a molecular weight of 349.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 11175501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).