6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile

C15H13ClF2N4 — CID 141442624

IUPAC6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
SMILESC[C@H](N)[C@H](Nc1nc(Cl)c(C#N)cc1F)c1ccc(F)cc1
InChIInChI=1S/C15H13ClF2N4/c1-8(20)13(9-2-4-11(17)5-3-9)21-15-12(18)6-10(7-19)14(16)22-15/h2-6,8,13H,20H2,1H3,(H,21,22)/t8-,13-/m0/s1
InChIKeyDAEZXNBMQHZYHT-SDBXPKJASA-N
MW322.75 g/mol
LogP3.39
Rot. Bonds4

About 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile

6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile (PubChem CID 141442624) has the molecular formula C15H13ClF2N4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
PubChem CID141442624
Molecular FormulaC15H13ClF2N4
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
SMILESC[C@H](N)[C@H](Nc1nc(Cl)c(C#N)cc1F)c1ccc(F)cc1
InChIInChI=1S/C15H13ClF2N4/c1-8(20)13(9-2-4-11(17)5-3-9)21-15-12(18)6-10(7-19)14(16)22-15/h2-6,8,13H,20H2,1H3,(H,21,22)/t8-,13-/m0/s1
InChIKeyDAEZXNBMQHZYHT-SDBXPKJASA-N
XLogP3.39
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid
CID 118112348
tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate
CID 134187768
2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile
CID 167654468
tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
CID 152815387
ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
CID 154505737
2-chloro-6-[1-(4-fluorophenyl)ethylamino]pyridine-4-carbonitrile
CID 83073840
2-chloro-5-fluoro-6-[[(1S)-2-methyl-1-phenylpropyl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(1S)-2-methyl-1-phenylpropan-1-amine;2-methyl-1-phenylpropan-1-ol;2-[(1S)-2-methyl-1-phenylpropyl]isoindole-1,3-dione
CID 158217889
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
2-chloro-6-(cyclopropylmethylamino)-5-fluoropyridine-3-carbonitrile
CID 164663167
6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 130402631
3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile
CID 167697189
6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 86663355

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile (CID 141442624) is 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile is C[C@H](N)[C@H](Nc1nc(Cl)c(C#N)cc1F)c1ccc(F)cc1.
What is the InChIKey of 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile?
The InChIKey is DAEZXNBMQHZYHT-SDBXPKJASA-N. The full InChI is InChI=1S/C15H13ClF2N4/c1-8(20)13(9-2-4-11(17)5-3-9)21-15-12(18)6-10(7-19)14(16)22-15/h2-6,8,13H,20H2,1H3,(H,21,22)/t8-,13-/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile?
6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile has a molecular weight of 322.75 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 141442624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).