benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate

C43H47N9O3Pd — CID 157160965

IUPACbenzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate
SMILESO.O=C(OCc1ccccc1)N1CCC[C@H](Cc2ncccc2-c2cnc3[nH]ccc3n2)C1.[Pd].c1cnc(CC2CCCCC2)c(-c2cnc3[nH]ccc3n2)c1
InChIInChI=1S/C25H25N5O2.C18H20N4.H2O.Pd/c31-25(32-17-18-6-2-1-3-7-18)30-13-5-8-19(16-30)14-22-20(9-4-11-26-22)23-15-28-24-21(29-23)10-12-27-24;1-2-5-13(6-3-1)11-16-14(7-4-9-19-16)17-12-21-18-15(22-17)8-10-20-18;;/h1-4,6-7,9-12,15,19H,5,8,13-14,16-17H2,(H,27,28);4,7-10,12-13H,1-3,5-6,11H2,(H,20,21);1H2;/t19-;;;/m1.../s1
InChIKeyRCKNQOBWOJORRY-RGFWRHHQSA-N
MW844.33 g/mol
LogP7.93
Rot. Bonds8

About benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate

benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate (PubChem CID 157160965) has the molecular formula C43H47N9O3Pd and a molecular weight of 844.33 g/mol. Its IUPAC name is benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate
PubChem CID157160965
Molecular FormulaC43H47N9O3Pd
Molecular Weight844.33 g/mol
Exact Mass843.28
IUPAC Namebenzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate
SMILESO.O=C(OCc1ccccc1)N1CCC[C@H](Cc2ncccc2-c2cnc3[nH]ccc3n2)C1.[Pd].c1cnc(CC2CCCCC2)c(-c2cnc3[nH]ccc3n2)c1
InChIInChI=1S/C25H25N5O2.C18H20N4.H2O.Pd/c31-25(32-17-18-6-2-1-3-7-18)30-13-5-8-19(16-30)14-22-20(9-4-11-26-22)23-15-28-24-21(29-23)10-12-27-24;1-2-5-13(6-3-1)11-16-14(7-4-9-19-16)17-12-21-18-15(22-17)8-10-20-18;;/h1-4,6-7,9-12,15,19H,5,8,13-14,16-17H2,(H,27,28);4,7-10,12-13H,1-3,5-6,11H2,(H,20,21);1H2;/t19-;;;/m1.../s1
InChIKeyRCKNQOBWOJORRY-RGFWRHHQSA-N
XLogP7.93
TPSA169.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.33
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate with MolForge

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Related Compounds

benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
2-[1-(1-Benzyloxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 15550584
benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
[(R)-2-(1H-Indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-carbamic acid benzyl ester
CID 10296743
4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 49786100
methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 59548279
benzyl 3-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 70983629
Benzyl 4-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71264006
Benzyl 3-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136227340
benzyl [trans-4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)cyclohexyl]carbamate
CID 136341308
Benzyl 3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)pyrrolidine-1-carboxylate
CID 136491527
benzyl N-[3-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300786

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate?
The IUPAC name of benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate (CID 157160965) is benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate.
What is the SMILES notation for benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate?
The canonical SMILES for benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate is O.O=C(OCc1ccccc1)N1CCC[C@H](Cc2ncccc2-c2cnc3[nH]ccc3n2)C1.[Pd].c1cnc(CC2CCCCC2)c(-c2cnc3[nH]ccc3n2)c1.
What is the InChIKey of benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate?
The InChIKey is RCKNQOBWOJORRY-RGFWRHHQSA-N. The full InChI is InChI=1S/C25H25N5O2.C18H20N4.H2O.Pd/c31-25(32-17-18-6-2-1-3-7-18)30-13-5-8-19(16-30)14-22-20(9-4-11-26-22)23-15-28-24-21(29-23)10-12-27-24;1-2-5-13(6-3-1)11-16-14(7-4-9-19-16)17-12-21-18-15(22-17)8-10-20-18;;/h1-4,6-7,9-12,15,19H,5,8,13-14,16-17H2,(H,27,28);4,7-10,12-13H,1-3,5-6,11H2,(H,20,21);1H2;/t19-;;;/m1.../s1.
What are the key properties of benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate?
benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate has a molecular weight of 844.33 g/mol, XLogP of 7.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]methyl]piperidine-1-carboxylate;2-[2-(cyclohexylmethyl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine;palladium;hydrate is sourced from PubChem (CID 157160965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).