3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine

C23H23FN4O — CID 155425819

IUPAC3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
SMILESNc1ncc(-c2ccc(C3COC3)c([C@@H]3CCCN3)c2)cc1-c1ccnc(F)c1
InChIInChI=1S/C23H23FN4O/c24-22-10-15(5-7-27-22)19-9-16(11-28-23(19)25)14-3-4-18(17-12-29-13-17)20(8-14)21-2-1-6-26-21/h3-5,7-11,17,21,26H,1-2,6,12-13H2,(H2,25,28)/t21-/m0/s1
InChIKeyVMXXCKGFRALGFF-NRFANRHFSA-N
MW390.46 g/mol
LogP4.07
Rot. Bonds4

About 3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine

3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine (PubChem CID 155425819) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
PubChem CID155425819
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
SMILESNc1ncc(-c2ccc(C3COC3)c([C@@H]3CCCN3)c2)cc1-c1ccnc(F)c1
InChIInChI=1S/C23H23FN4O/c24-22-10-15(5-7-27-22)19-9-16(11-28-23(19)25)14-3-4-18(17-12-29-13-17)20(8-14)21-2-1-6-26-21/h3-5,7-11,17,21,26H,1-2,6,12-13H2,(H2,25,28)/t21-/m0/s1
InChIKeyVMXXCKGFRALGFF-NRFANRHFSA-N
XLogP4.07
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.07
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-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine (CID 155425819) is 3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine is Nc1ncc(-c2ccc(C3COC3)c([C@@H]3CCCN3)c2)cc1-c1ccnc(F)c1.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
The InChIKey is VMXXCKGFRALGFF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23FN4O/c24-22-10-15(5-7-27-22)19-9-16(11-28-23(19)25)14-3-4-18(17-12-29-13-17)20(8-14)21-2-1-6-26-21/h3-5,7-11,17,21,26H,1-2,6,12-13H2,(H2,25,28)/t21-/m0/s1.
What are the key properties of 3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
3-(2-fluoro-4-pyridinyl)-5-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine has a molecular weight of 390.46 g/mol, XLogP of 4.07, 4 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-[4-(oxetan-3-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 155425819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).