1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid

C146H152Cl6F12N24O13S6 — CID 167637018

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid
SMILESCC(C)C1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CCCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.COCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.O=C(O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2cccc(Cl)c2F)C(C2CC2)C1
InChIInChI=1S/C25H25ClF2N4O2S.2C25H27ClF2N4O2S.C24H25ClF2N4O3S.C24H25ClF2N4O2S.C23H23ClF2N4O2S/c26-17-3-1-2-16(22(17)28)14-32-10-8-25(23(33)34,13-20(32)15-4-5-15)12-19-18(27)6-7-21(30-19)31-24-29-9-11-35-24;1-15(2)20-13-25(23(33)34,8-10-32(20)14-16-4-3-5-17(26)22(16)28)12-19-18(27)6-7-21(30-19)31-24-29-9-11-35-24;1-2-4-17-13-25(23(33)34,9-11-32(17)15-16-5-3-6-18(26)22(16)28)14-20-19(27)7-8-21(30-20)31-24-29-10-12-35-24;1-34-14-16-11-24(22(32)33,7-9-31(16)13-15-3-2-4-17(25)21(15)27)12-19-18(26)5-6-20(29-19)30-23-28-8-10-35-23;1-2-16-12-24(22(32)33,8-10-31(16)14-15-4-3-5-17(25)21(15)27)13-19-18(26)6-7-20(29-19)30-23-28-9-11-34-23;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/h1-3,6-7,9,11,15,20H,4-5,8,10,12-14H2,(H,33,34)(H,29,30,31);3-7,9,11,15,20H,8,10,12-14H2,1-2H3,(H,33,34)(H,29,30,31);3,5-8,10,12,17H,2,4,9,11,13-15H2,1H3,(H,33,34)(H,29,30,31);2-6,8,10,16H,7,9,11-14H2,1H3,(H,32,33)(H,28,29,30);3-7,9,11,16H,2,8,10,12-14H2,1H3,(H,32,33)(H,28,29,30);2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyOPSYXGFDWIBUTN-UHFFFAOYSA-N
MW3084.07 g/mol
LogP34.89
Rot. Bonds49

About 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid

1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid (PubChem CID 167637018) has the molecular formula C146H152Cl6F12N24O13S6 and a molecular weight of 3084.07 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid
PubChem CID167637018
Molecular FormulaC146H152Cl6F12N24O13S6
Molecular Weight3084.07 g/mol
Exact Mass3078.82
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid
SMILESCC(C)C1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CCCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.COCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.O=C(O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2cccc(Cl)c2F)C(C2CC2)C1
InChIInChI=1S/C25H25ClF2N4O2S.2C25H27ClF2N4O2S.C24H25ClF2N4O3S.C24H25ClF2N4O2S.C23H23ClF2N4O2S/c26-17-3-1-2-16(22(17)28)14-32-10-8-25(23(33)34,13-20(32)15-4-5-15)12-19-18(27)6-7-21(30-19)31-24-29-9-11-35-24;1-15(2)20-13-25(23(33)34,8-10-32(20)14-16-4-3-5-17(26)22(16)28)12-19-18(27)6-7-21(30-19)31-24-29-9-11-35-24;1-2-4-17-13-25(23(33)34,9-11-32(17)15-16-5-3-6-18(26)22(16)28)14-20-19(27)7-8-21(30-20)31-24-29-10-12-35-24;1-34-14-16-11-24(22(32)33,7-9-31(16)13-15-3-2-4-17(25)21(15)27)12-19-18(26)5-6-20(29-19)30-23-28-8-10-35-23;1-2-16-12-24(22(32)33,8-10-31(16)14-15-4-3-5-17(25)21(15)27)13-19-18(26)6-7-20(29-19)30-23-28-9-11-34-23;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/h1-3,6-7,9,11,15,20H,4-5,8,10,12-14H2,(H,33,34)(H,29,30,31);3-7,9,11,15,20H,8,10,12-14H2,1-2H3,(H,33,34)(H,29,30,31);3,5-8,10,12,17H,2,4,9,11,13-15H2,1H3,(H,33,34)(H,29,30,31);2-6,8,10,16H,7,9,11-14H2,1H3,(H,32,33)(H,28,29,30);3-7,9,11,16H,2,8,10,12-14H2,1H3,(H,32,33)(H,28,29,30);2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyOPSYXGFDWIBUTN-UHFFFAOYSA-N
XLogP34.89
TPSA479.33 Ų
H-Bond Donors12
H-Bond Acceptors37
Rotatable Bonds49
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003084.07
LogP ≤ 534.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1037

Analyze 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid (CID 167637018) is 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid is CC(C)C1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CCCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.COCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.O=C(O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2cccc(Cl)c2F)C(C2CC2)C1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid?
The InChIKey is OPSYXGFDWIBUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O2S.2C25H27ClF2N4O2S.C24H25ClF2N4O3S.C24H25ClF2N4O2S.C23H23ClF2N4O2S/c26-17-3-1-2-16(22(17)28)14-32-10-8-25(23(33)34,13-20(32)15-4-5-15)12-19-18(27)6-7-21(30-19)31-24-29-9-11-35-24;1-15(2)20-13-25(23(33)34,8-10-32(20)14-16-4-3-5-17(26)22(16)28)12-19-18(27)6-7-21(30-19)31-24-29-9-11-35-24;1-2-4-17-13-25(23(33)34,9-11-32(17)15-16-5-3-6-18(26)22(16)28)14-20-19(27)7-8-21(30-20)31-24-29-10-12-35-24;1-34-14-16-11-24(22(32)33,7-9-31(16)13-15-3-2-4-17(25)21(15)27)12-19-18(26)5-6-20(29-19)30-23-28-8-10-35-23;1-2-16-12-24(22(32)33,8-10-31(16)14-15-4-3-5-17(25)21(15)27)13-19-18(26)6-7-20(29-19)30-23-28-9-11-34-23;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/h1-3,6-7,9,11,15,20H,4-5,8,10,12-14H2,(H,33,34)(H,29,30,31);3-7,9,11,15,20H,8,10,12-14H2,1-2H3,(H,33,34)(H,29,30,31);3,5-8,10,12,17H,2,4,9,11,13-15H2,1H3,(H,33,34)(H,29,30,31);2-6,8,10,16H,7,9,11-14H2,1H3,(H,32,33)(H,28,29,30);3-7,9,11,16H,2,8,10,12-14H2,1H3,(H,32,33)(H,28,29,30);2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid has a molecular weight of 3084.07 g/mol, XLogP of 34.89, 49 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(methoxymethyl)piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propan-2-ylpiperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 167637018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).