[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone

C97H132F2N18O9 — CID 160612756

IUPAC[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(C)(C)CC4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(F)(F)CC4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCCC4)c3)CC2)cc(N2CCNCC2)c1
InChIInChI=1S/C34H48N6O3.C32H42F2N6O3.C31H42N6O3/c1-24-18-26(20-28(19-24)38-12-10-35-11-13-38)32(41)39-14-16-40(17-15-39)33(42)27-21-30(25-4-7-34(2,3)8-5-25)31(37-22-27)43-29-6-9-36-23-29;1-22-16-24(18-26(17-22)38-10-8-35-9-11-38)30(41)39-12-14-40(15-13-39)31(42)25-19-28(23-2-5-32(33,34)6-3-23)29(37-20-25)43-27-4-7-36-21-27;1-22-16-24(18-26(17-22)35-10-8-32-9-11-35)30(38)36-12-14-37(15-13-36)31(39)25-19-28(23-4-2-3-5-23)29(34-20-25)40-27-6-7-33-21-27/h18-22,25,29,35-36H,4-17,23H2,1-3H3;16-20,23,27,35-36H,2-15,21H2,1H3;16-20,23,27,32-33H,2-15,21H2,1H3/t29-;2*27-/m000/s1
InChIKeyRFRSLLALAUWHGL-KKJBIKIGSA-N
MW1732.24 g/mol
LogP10.05
Rot. Bonds18

About [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone

[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone (PubChem CID 160612756) has the molecular formula C97H132F2N18O9 and a molecular weight of 1732.24 g/mol. Its IUPAC name is [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone
PubChem CID160612756
Molecular FormulaC97H132F2N18O9
Molecular Weight1732.24 g/mol
Exact Mass1731.04
IUPAC Name[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(C)(C)CC4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(F)(F)CC4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCCC4)c3)CC2)cc(N2CCNCC2)c1
InChIInChI=1S/C34H48N6O3.C32H42F2N6O3.C31H42N6O3/c1-24-18-26(20-28(19-24)38-12-10-35-11-13-38)32(41)39-14-16-40(17-15-39)33(42)27-21-30(25-4-7-34(2,3)8-5-25)31(37-22-27)43-29-6-9-36-23-29;1-22-16-24(18-26(17-22)38-10-8-35-9-11-38)30(41)39-12-14-40(15-13-39)31(42)25-19-28(23-2-5-32(33,34)6-3-23)29(37-20-25)43-27-4-7-36-21-27;1-22-16-24(18-26(17-22)35-10-8-32-9-11-35)30(38)36-12-14-37(15-13-36)31(39)25-19-28(23-4-2-3-5-23)29(34-20-25)40-27-6-7-33-21-27/h18-22,25,29,35-36H,4-17,23H2,1-3H3;16-20,23,27,35-36H,2-15,21H2,1H3;16-20,23,27,32-33H,2-15,21H2,1H3/t29-;2*27-/m000/s1
InChIKeyRFRSLLALAUWHGL-KKJBIKIGSA-N
XLogP10.05
TPSA270.12 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001732.24
LogP ≤ 510.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)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
(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
[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 130471549
[4-[5-(4-ethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 130471550
[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 130471606

Frequently Asked Questions

What is the IUPAC name of [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone?
The IUPAC name of [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone (CID 160612756) is [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone.
What is the SMILES notation for [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone?
The canonical SMILES for [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone is Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(C)(C)CC4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCC(F)(F)CC4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCCC4)c3)CC2)cc(N2CCNCC2)c1.
What is the InChIKey of [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone?
The InChIKey is RFRSLLALAUWHGL-KKJBIKIGSA-N. The full InChI is InChI=1S/C34H48N6O3.C32H42F2N6O3.C31H42N6O3/c1-24-18-26(20-28(19-24)38-12-10-35-11-13-38)32(41)39-14-16-40(17-15-39)33(42)27-21-30(25-4-7-34(2,3)8-5-25)31(37-22-27)43-29-6-9-36-23-29;1-22-16-24(18-26(17-22)38-10-8-35-9-11-38)30(41)39-12-14-40(15-13-39)31(42)25-19-28(23-2-5-32(33,34)6-3-23)29(37-20-25)43-27-4-7-36-21-27;1-22-16-24(18-26(17-22)35-10-8-32-9-11-35)30(38)36-12-14-37(15-13-36)31(39)25-19-28(23-4-2-3-5-23)29(34-20-25)40-27-6-7-33-21-27/h18-22,25,29,35-36H,4-17,23H2,1-3H3;16-20,23,27,35-36H,2-15,21H2,1H3;16-20,23,27,32-33H,2-15,21H2,1H3/t29-;2*27-/m000/s1.
What are the key properties of [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone?
[4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone has a molecular weight of 1732.24 g/mol, XLogP of 10.05, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclopentyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 160612756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).