6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile

C14H18ClFN4 — CID 86663355

IUPAC6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile
SMILESCC(C)[C@H](N)[C@@H]1CCN(c2nc(Cl)c(C#N)cc2F)C1
InChIInChI=1S/C14H18ClFN4/c1-8(2)12(18)9-3-4-20(7-9)14-11(16)5-10(6-17)13(15)19-14/h5,8-9,12H,3-4,7,18H2,1-2H3/t9-,12+/m1/s1
InChIKeyHFMVYUIRZGCLID-SKDRFNHKSA-N
MW296.78 g/mol
LogP2.56
Rot. Bonds3

About 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile

6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile (PubChem CID 86663355) has the molecular formula C14H18ClFN4 and a molecular weight of 296.78 g/mol. Its IUPAC name is 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile
PubChem CID86663355
Molecular FormulaC14H18ClFN4
Molecular Weight296.78 g/mol
Exact Mass296.12
IUPAC Name6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile
SMILESCC(C)[C@H](N)[C@@H]1CCN(c2nc(Cl)c(C#N)cc2F)C1
InChIInChI=1S/C14H18ClFN4/c1-8(2)12(18)9-3-4-20(7-9)14-11(16)5-10(6-17)13(15)19-14/h5,8-9,12H,3-4,7,18H2,1-2H3/t9-,12+/m1/s1
InChIKeyHFMVYUIRZGCLID-SKDRFNHKSA-N
XLogP2.56
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile (CID 86663355) is 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile is CC(C)[C@H](N)[C@@H]1CCN(c2nc(Cl)c(C#N)cc2F)C1.
What is the InChIKey of 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile?
The InChIKey is HFMVYUIRZGCLID-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18ClFN4/c1-8(2)12(18)9-3-4-20(7-9)14-11(16)5-10(6-17)13(15)19-14/h5,8-9,12H,3-4,7,18H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile?
6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile has a molecular weight of 296.78 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 86663355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).