ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate

C18H23ClFN3O2 — CID 154505737

IUPACethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
SMILESCCOC(=O)C[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C1CCCC1
InChIInChI=1S/C18H23ClFN3O2/c1-3-25-16(24)9-15(11(2)12-6-4-5-7-12)22-18-14(20)8-13(10-21)17(19)23-18/h8,11-12,15H,3-7,9H2,1-2H3,(H,22,23)/t11?,15-/m1/s1
InChIKeyYJVQVHZUZGLMLN-JOPIAHFSSA-N
MW367.85 g/mol
LogP4.31
Rot. Bonds7

About ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate

ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate (PubChem CID 154505737) has the molecular formula C18H23ClFN3O2 and a molecular weight of 367.85 g/mol. Its IUPAC name is ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
PubChem CID154505737
Molecular FormulaC18H23ClFN3O2
Molecular Weight367.85 g/mol
Exact Mass367.15
IUPAC Nameethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
SMILESCCOC(=O)C[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C1CCCC1
InChIInChI=1S/C18H23ClFN3O2/c1-3-25-16(24)9-15(11(2)12-6-4-5-7-12)22-18-14(20)8-13(10-21)17(19)23-18/h8,11-12,15H,3-7,9H2,1-2H3,(H,22,23)/t11?,15-/m1/s1
InChIKeyYJVQVHZUZGLMLN-JOPIAHFSSA-N
XLogP4.31
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate 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

ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane
CID 144524193
2-chloro-6-(cyclopropylmethylamino)-5-fluoropyridine-3-carbonitrile
CID 164663167
tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
CID 152815387
[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid
CID 118112348
ethyl 3-cyano-3-(cyclopentylamino)propanoate
CID 66432359
6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 130402631
[4-[(5-cyano-3-fluoro-6-propan-2-yloxy-2-pyridinyl)amino]cyclohexyl]carbamic acid
CID 68719041
tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate
CID 134187768
ethyl 6-chloro-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 86618293
6-[(3R)-3-[(1S)-1-amino-2-methylpropyl]pyrrolidin-1-yl]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 86663355
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
N-[3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]pyridine-2-carboxamide
CID 155476798

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate?
The IUPAC name of ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate (CID 154505737) is ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate.
What is the SMILES notation for ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate?
The canonical SMILES for ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate is CCOC(=O)C[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C1CCCC1.
What is the InChIKey of ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate?
The InChIKey is YJVQVHZUZGLMLN-JOPIAHFSSA-N. The full InChI is InChI=1S/C18H23ClFN3O2/c1-3-25-16(24)9-15(11(2)12-6-4-5-7-12)22-18-14(20)8-13(10-21)17(19)23-18/h8,11-12,15H,3-7,9H2,1-2H3,(H,22,23)/t11?,15-/m1/s1.
What are the key properties of ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate?
ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate has a molecular weight of 367.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate is sourced from PubChem (CID 154505737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).