1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid

C97H94Cl3F11N16O12S3 — CID 167590944

IUPAC1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC1=CC(Nc2ccc(F)c(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)C(C)C3)n2)=NC1.CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C(=O)c1cccc(Cl)c1F.CCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(OC(F)(F)F)c1F.Cc1cnc(Nc2ccc(F)c(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)C(C)C3)n2)s1
InChIInChI=1S/C25H25ClF2N4O3.C25H25F5N4O3S.C24H23ClF2N4O3S.C23H21ClF2N4O3S/c1-14-10-21(29-13-14)31-20-7-6-18(27)19(30-20)12-25(24(34)35)8-9-32(15(2)11-25)23(33)16-4-3-5-17(26)22(16)28;1-2-16-12-24(22(35)36,13-18-17(26)6-7-20(32-18)33-23-31-9-11-38-23)8-10-34(16)14-15-4-3-5-19(21(15)27)37-25(28,29)30;1-13-10-24(22(33)34,8-9-31(13)21(32)15-4-3-5-16(25)20(15)27)11-18-17(26)6-7-19(29-18)30-23-28-12-14(2)35-23;1-13-11-23(21(32)33,7-9-30(13)20(31)14-3-2-4-15(24)19(14)26)12-17-16(25)5-6-18(28-17)29-22-27-8-10-34-22/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,34,35)(H,29,30,31);3-7,9,11,16H,2,8,10,12-14H2,1H3,(H,35,36)(H,31,32,33);3-7,12-13H,8-11H2,1-2H3,(H,33,34)(H,28,29,30);2-6,8,10,13H,7,9,11-12H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyIKUWMAZUXITHOX-UHFFFAOYSA-N
MW2087.46 g/mol
LogP21.48
Rot. Bonds26

About 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid

1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 167590944) has the molecular formula C97H94Cl3F11N16O12S3 and a molecular weight of 2087.46 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID167590944
Molecular FormulaC97H94Cl3F11N16O12S3
Molecular Weight2087.46 g/mol
Exact Mass2084.53
IUPAC Name1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC1=CC(Nc2ccc(F)c(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)C(C)C3)n2)=NC1.CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C(=O)c1cccc(Cl)c1F.CCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(OC(F)(F)F)c1F.Cc1cnc(Nc2ccc(F)c(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)C(C)C3)n2)s1
InChIInChI=1S/C25H25ClF2N4O3.C25H25F5N4O3S.C24H23ClF2N4O3S.C23H21ClF2N4O3S/c1-14-10-21(29-13-14)31-20-7-6-18(27)19(30-20)12-25(24(34)35)8-9-32(15(2)11-25)23(33)16-4-3-5-17(26)22(16)28;1-2-16-12-24(22(35)36,13-18-17(26)6-7-20(32-18)33-23-31-9-11-38-23)8-10-34(16)14-15-4-3-5-19(21(15)27)37-25(28,29)30;1-13-10-24(22(33)34,8-9-31(13)21(32)15-4-3-5-16(25)20(15)27)11-18-17(26)6-7-19(29-18)30-23-28-12-14(2)35-23;1-13-11-23(21(32)33,7-9-30(13)20(31)14-3-2-4-15(24)19(14)26)12-17-16(25)5-6-18(28-17)29-22-27-8-10-34-22/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,34,35)(H,29,30,31);3-7,9,11,16H,2,8,10,12-14H2,1H3,(H,35,36)(H,31,32,33);3-7,12-13H,8-11H2,1-2H3,(H,33,34)(H,28,29,30);2-6,8,10,13H,7,9,11-12H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyIKUWMAZUXITHOX-UHFFFAOYSA-N
XLogP21.48
TPSA373.31 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002087.46
LogP ≤ 521.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid (CID 167590944) is 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid is CC1=CC(Nc2ccc(F)c(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)C(C)C3)n2)=NC1.CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C(=O)c1cccc(Cl)c1F.CCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(OC(F)(F)F)c1F.Cc1cnc(Nc2ccc(F)c(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)C(C)C3)n2)s1.
What is the InChIKey of 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is IKUWMAZUXITHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O3.C25H25F5N4O3S.C24H23ClF2N4O3S.C23H21ClF2N4O3S/c1-14-10-21(29-13-14)31-20-7-6-18(27)19(30-20)12-25(24(34)35)8-9-32(15(2)11-25)23(33)16-4-3-5-17(26)22(16)28;1-2-16-12-24(22(35)36,13-18-17(26)6-7-20(32-18)33-23-31-9-11-38-23)8-10-34(16)14-15-4-3-5-19(21(15)27)37-25(28,29)30;1-13-10-24(22(33)34,8-9-31(13)21(32)15-4-3-5-16(25)20(15)27)11-18-17(26)6-7-19(29-18)30-23-28-12-14(2)35-23;1-13-11-23(21(32)33,7-9-30(13)20(31)14-3-2-4-15(24)19(14)26)12-17-16(25)5-6-18(28-17)29-22-27-8-10-34-22/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,34,35)(H,29,30,31);3-7,9,11,16H,2,8,10,12-14H2,1H3,(H,35,36)(H,31,32,33);3-7,12-13H,8-11H2,1-2H3,(H,33,34)(H,28,29,30);2-6,8,10,13H,7,9,11-12H2,1H3,(H,32,33)(H,27,28,29).
What are the key properties of 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 2087.46 g/mol, XLogP of 21.48, 26 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;2-ethyl-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 167590944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).