3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine

C23H23FN4O — CID 170012207

IUPAC3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine
SMILESNc1ncc(-c2cc3c(c(C4CCCN4)c2)COCC3)cc1-c1ccnc(F)c1
InChIInChI=1S/C23H23FN4O/c24-22-11-14(3-6-27-22)18-10-17(12-28-23(18)25)16-8-15-4-7-29-13-20(15)19(9-16)21-2-1-5-26-21/h3,6,8-12,21,26H,1-2,4-5,7,13H2,(H2,25,28)
InChIKeyJUMCIHWRDXSDNO-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.03
Rot. Bonds3

About 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine

3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine (PubChem CID 170012207) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine
PubChem CID170012207
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine
SMILESNc1ncc(-c2cc3c(c(C4CCCN4)c2)COCC3)cc1-c1ccnc(F)c1
InChIInChI=1S/C23H23FN4O/c24-22-11-14(3-6-27-22)18-10-17(12-28-23(18)25)16-8-15-4-7-29-13-20(15)19(9-16)21-2-1-5-26-21/h3,6,8-12,21,26H,1-2,4-5,7,13H2,(H2,25,28)
InChIKeyJUMCIHWRDXSDNO-UHFFFAOYSA-N
XLogP4.03
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
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 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine (CID 170012207) is 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine.
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine is Nc1ncc(-c2cc3c(c(C4CCCN4)c2)COCC3)cc1-c1ccnc(F)c1.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine?
The InChIKey is JUMCIHWRDXSDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O/c24-22-11-14(3-6-27-22)18-10-17(12-28-23(18)25)16-8-15-4-7-29-13-20(15)19(9-16)21-2-1-5-26-21/h3,6,8-12,21,26H,1-2,4-5,7,13H2,(H2,25,28).
What are the key properties of 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine?
3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine has a molecular weight of 390.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-pyridinyl)-5-(8-pyrrolidin-2-yl-3,4-dihydro-1H-isochromen-6-yl)pyridin-2-amine is sourced from PubChem (CID 170012207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).