[4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone

C100H137F3N18O9 — CID 161010774

IUPAC[4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESCCC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(C)cc(N5CCNCC5)c4)CC3)cnc2O[C@H]2CCNC2)CC1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(C(F)(F)F)CC4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(C)CC4)c3)CC2)cc(N2CCNCC2)c1
InChIInChI=1S/C34H48N6O3.C33H43F3N6O3.C33H46N6O3/c1-3-25-4-6-26(7-5-25)31-21-28(22-37-32(31)43-30-8-9-36-23-30)34(42)40-16-14-39(15-17-40)33(41)27-18-24(2)19-29(20-27)38-12-10-35-11-13-38;1-22-16-24(18-27(17-22)40-10-8-37-9-11-40)31(43)41-12-14-42(15-13-41)32(44)25-19-29(23-2-4-26(5-3-23)33(34,35)36)30(39-20-25)45-28-6-7-38-21-28;1-23-3-5-25(6-4-23)30-20-27(21-36-31(30)42-29-7-8-35-22-29)33(41)39-15-13-38(14-16-39)32(40)26-17-24(2)18-28(19-26)37-11-9-34-10-12-37/h18-22,25-26,30,35-36H,3-17,23H2,1-2H3;16-20,23,26,28,37-38H,2-15,21H2,1H3;17-21,23,25,29,34-35H,3-16,22H2,1-2H3/t25?,26?,30-;23?,26?,28-;23?,25?,29-/m000/s1
InChIKeyTXCGXIMXRSQYDD-ZNVXXEHOSA-N
MW1792.31 g/mol
LogP11.23
Rot. Bonds19

About [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone

[4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 161010774) has the molecular formula C100H137F3N18O9 and a molecular weight of 1792.31 g/mol. Its IUPAC name is [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID161010774
Molecular FormulaC100H137F3N18O9
Molecular Weight1792.31 g/mol
Exact Mass1791.08
IUPAC Name[4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESCCC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(C)cc(N5CCNCC5)c4)CC3)cnc2O[C@H]2CCNC2)CC1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(C(F)(F)F)CC4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(C)CC4)c3)CC2)cc(N2CCNCC2)c1
InChIInChI=1S/C34H48N6O3.C33H43F3N6O3.C33H46N6O3/c1-3-25-4-6-26(7-5-25)31-21-28(22-37-32(31)43-30-8-9-36-23-30)34(42)40-16-14-39(15-17-40)33(41)27-18-24(2)19-29(20-27)38-12-10-35-11-13-38;1-22-16-24(18-27(17-22)40-10-8-37-9-11-40)31(43)41-12-14-42(15-13-41)32(44)25-19-29(23-2-4-26(5-3-23)33(34,35)36)30(39-20-25)45-28-6-7-38-21-28;1-23-3-5-25(6-4-23)30-20-27(21-36-31(30)42-29-7-8-35-22-29)33(41)39-15-13-38(14-16-39)32(40)26-17-24(2)18-28(19-26)37-11-9-34-10-12-37/h18-22,25-26,30,35-36H,3-17,23H2,1-2H3;16-20,23,26,28,37-38H,2-15,21H2,1H3;17-21,23,25,29,34-35H,3-16,22H2,1-2H3/t25?,26?,30-;23?,26?,28-;23?,25?,29-/m000/s1
InChIKeyTXCGXIMXRSQYDD-ZNVXXEHOSA-N
XLogP11.23
TPSA270.12 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001792.31
LogP ≤ 511.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride
CID 127052784
[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 127051287
US11542254, Example 3
CID 162446113
5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide
CID 122623237
5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]-6-pyrrolidin-3-yloxypyridine-3-carboxamide
CID 122623242
tert-butyl (3S)-3-[[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]carbamoyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 122623394
(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
CID 130471533
[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone
CID 130471534
(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
CID 130471545
[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 130471546
(3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 130471547
[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 130471548

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone (CID 161010774) is [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone is CCC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(C)cc(N5CCNCC5)c4)CC3)cnc2O[C@H]2CCNC2)CC1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(C(F)(F)F)CC4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(C)CC4)c3)CC2)cc(N2CCNCC2)c1.
What is the InChIKey of [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is TXCGXIMXRSQYDD-ZNVXXEHOSA-N. The full InChI is InChI=1S/C34H48N6O3.C33H43F3N6O3.C33H46N6O3/c1-3-25-4-6-26(7-5-25)31-21-28(22-37-32(31)43-30-8-9-36-23-30)34(42)40-16-14-39(15-17-40)33(41)27-18-24(2)19-29(20-27)38-12-10-35-11-13-38;1-22-16-24(18-27(17-22)40-10-8-37-9-11-40)31(43)41-12-14-42(15-13-41)32(44)25-19-29(23-2-4-26(5-3-23)33(34,35)36)30(39-20-25)45-28-6-7-38-21-28;1-23-3-5-25(6-4-23)30-20-27(21-36-31(30)42-29-7-8-35-22-29)33(41)39-15-13-38(14-16-39)32(40)26-17-24(2)18-28(19-26)37-11-9-34-10-12-37/h18-22,25-26,30,35-36H,3-17,23H2,1-2H3;16-20,23,26,28,37-38H,2-15,21H2,1H3;17-21,23,25,29,34-35H,3-16,22H2,1-2H3/t25?,26?,30-;23?,26?,28-;23?,25?,29-/m000/s1.
What are the key properties of [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone?
[4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 1792.31 g/mol, XLogP of 11.23, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;(3-methyl-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 161010774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).