cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide

C111H130F12N16O12 — CID 162058727

IUPACcis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
SMILESCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c([C@@](C)(O)C(F)F)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(O)C(F)F)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c([C@@](C)(O)C(F)F)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c([C@](C)(O)C(F)F)c4c3)c(C)cn2)C1
InChIInChI=1S/3C28H33F3N4O3.C27H31F3N4O3/c3*1-5-19(36)10-16-7-6-8-17(9-16)26(37)33-23-13-20(15(2)14-32-23)18-11-21-24(22(29)12-18)34-35(4)25(21)28(3,38)27(30)31;1-14-13-31-22(32-25(36)17-7-5-6-16(9-17)8-15(2)35)12-19(14)18-10-20-23(21(28)11-18)33-34(4)24(20)27(3,37)26(29)30/h3*11-14,16-17,27,38H,5-10H2,1-4H3,(H,32,33,37);10-13,16-17,26,37H,5-9H2,1-4H3,(H,31,32,36)/t16-,17+,28?;16-,17+,28+;16-,17+,28-;16-,17-,27+/m1110/s1
InChIKeyYZNOUHJQGQMVMZ-JNQUTWTQSA-N
MW2108.34 g/mol
LogP22.29
Rot. Bonds31

About cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide

cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (PubChem CID 162058727) has the molecular formula C111H130F12N16O12 and a molecular weight of 2108.34 g/mol. Its IUPAC name is cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
PubChem CID162058727
Molecular FormulaC111H130F12N16O12
Molecular Weight2108.34 g/mol
Exact Mass2106.99
IUPAC Namecis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
SMILESCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c([C@@](C)(O)C(F)F)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(O)C(F)F)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c([C@@](C)(O)C(F)F)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c([C@](C)(O)C(F)F)c4c3)c(C)cn2)C1
InChIInChI=1S/3C28H33F3N4O3.C27H31F3N4O3/c3*1-5-19(36)10-16-7-6-8-17(9-16)26(37)33-23-13-20(15(2)14-32-23)18-11-21-24(22(29)12-18)34-35(4)25(21)28(3,38)27(30)31;1-14-13-31-22(32-25(36)17-7-5-6-16(9-17)8-15(2)35)12-19(14)18-10-20-23(21(28)11-18)33-34(4)24(20)27(3,37)26(29)30/h3*11-14,16-17,27,38H,5-10H2,1-4H3,(H,32,33,37);10-13,16-17,26,37H,5-9H2,1-4H3,(H,31,32,36)/t16-,17+,28?;16-,17+,28+;16-,17+,28-;16-,17-,27+/m1110/s1
InChIKeyYZNOUHJQGQMVMZ-JNQUTWTQSA-N
XLogP22.29
TPSA388.44 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms151
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002108.34
LogP ≤ 522.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (CID 162058727) is cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide is CC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c([C@@](C)(O)C(F)F)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(O)C(F)F)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c([C@@](C)(O)C(F)F)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c([C@](C)(O)C(F)F)c4c3)c(C)cn2)C1.
What is the InChIKey of cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
The InChIKey is YZNOUHJQGQMVMZ-JNQUTWTQSA-N. The full InChI is InChI=1S/3C28H33F3N4O3.C27H31F3N4O3/c3*1-5-19(36)10-16-7-6-8-17(9-16)26(37)33-23-13-20(15(2)14-32-23)18-11-21-24(22(29)12-18)34-35(4)25(21)28(3,38)27(30)31;1-14-13-31-22(32-25(36)17-7-5-6-16(9-17)8-15(2)35)12-19(14)18-10-20-23(21(28)11-18)33-34(4)24(20)27(3,37)26(29)30/h3*11-14,16-17,27,38H,5-10H2,1-4H3,(H,32,33,37);10-13,16-17,26,37H,5-9H2,1-4H3,(H,31,32,36)/t16-,17+,28?;16-,17+,28+;16-,17+,28-;16-,17-,27+/m1110/s1.
What are the key properties of cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide has a molecular weight of 2108.34 g/mol, XLogP of 22.29, 31 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-[3-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 162058727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).