(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

C92H92Cl4F8N16O8S4 — CID 159641972

IUPAC(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1C[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.C[C@@H]1C[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.C[C@H]1C[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.C[C@H]1C[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/4C23H23ClF2N4O2S/c4*1-14-11-23(21(31)32,7-9-30(14)13-15-3-2-4-16(24)20(15)26)12-18-17(25)5-6-19(28-18)29-22-27-8-10-33-22/h4*2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29)/t2*14-,23+;2*14-,23-/m1010/s1
InChIKeyMQLYFYZQNARYRX-PHUQWOSDSA-N
MW1971.92 g/mol
LogP22.05
Rot. Bonds28

About (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 159641972) has the molecular formula C92H92Cl4F8N16O8S4 and a molecular weight of 1971.92 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID159641972
Molecular FormulaC92H92Cl4F8N16O8S4
Molecular Weight1971.92 g/mol
Exact Mass1968.48
IUPAC Name(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1C[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.C[C@@H]1C[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.C[C@H]1C[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.C[C@H]1C[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/4C23H23ClF2N4O2S/c4*1-14-11-23(21(31)32,7-9-30(14)13-15-3-2-4-16(24)20(15)26)12-18-17(25)5-6-19(28-18)29-22-27-8-10-33-22/h4*2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29)/t2*14-,23+;2*14-,23-/m1010/s1
InChIKeyMQLYFYZQNARYRX-PHUQWOSDSA-N
XLogP22.05
TPSA313.40 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001971.92
LogP ≤ 522.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(3-Chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 155777078
Methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
CID 155777094
1-[(3-Chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 156031778
1-[(2-Chloro-3-fluoro-4-pyridinyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 156031782
1-[(3-Chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 156031794
(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 156031804
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 156031805
(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 156031806
(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 156031807
1-[(3-Chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,2-dimethylpiperidine-4-carboxylic acid
CID 156031877
1-[(3-Chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 156031879
1-[(3-Chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 156448785

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 159641972) is (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is C[C@@H]1C[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.C[C@@H]1C[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.C[C@H]1C[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.C[C@H]1C[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.
What is the InChIKey of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is MQLYFYZQNARYRX-PHUQWOSDSA-N. The full InChI is InChI=1S/4C23H23ClF2N4O2S/c4*1-14-11-23(21(31)32,7-9-30(14)13-15-3-2-4-16(24)20(15)26)12-18-17(25)5-6-19(28-18)29-22-27-8-10-33-22/h4*2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29)/t2*14-,23+;2*14-,23-/m1010/s1.
What are the key properties of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 1971.92 g/mol, XLogP of 22.05, 28 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 159641972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).