[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone

C97H118F3N17O9 — CID 158622091

IUPAC[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)cc(C2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)cc(N2CCNCC2)c1
InChIInChI=1S/C33H38FN5O3.C32H36F2N6O3.C32H44N6O3/c1-22-16-25(23-6-9-35-10-7-23)18-26(17-22)32(40)38-12-14-39(15-13-38)33(41)27-19-30(24-2-4-28(34)5-3-24)31(37-20-27)42-29-8-11-36-21-29;1-21-14-23(16-25(15-21)38-8-6-35-7-9-38)31(41)39-10-12-40(13-11-39)32(42)24-17-27(22-2-3-28(33)29(34)18-22)30(37-19-24)43-26-4-5-36-20-26;1-23-17-25(19-27(18-23)36-11-9-33-10-12-36)31(39)37-13-15-38(16-14-37)32(40)26-20-29(24-5-3-2-4-6-24)30(35-21-26)41-28-7-8-34-22-28/h2-5,16-20,23,29,35-36H,6-15,21H2,1H3;2-3,14-19,26,35-36H,4-13,20H2,1H3;17-21,24,28,33-34H,2-16,22H2,1H3/t29-;26-;28-/m000/s1
InChIKeyHYCZOJFNMRPKJO-NRXYIDRMSA-N
MW1723.11 g/mol
LogP10.27
Rot. Bonds18

About [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone

[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone (PubChem CID 158622091) has the molecular formula C97H118F3N17O9 and a molecular weight of 1723.11 g/mol. Its IUPAC name is [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone
PubChem CID158622091
Molecular FormulaC97H118F3N17O9
Molecular Weight1723.11 g/mol
Exact Mass1721.93
IUPAC Name[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)cc(C2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)cc(N2CCNCC2)c1
InChIInChI=1S/C33H38FN5O3.C32H36F2N6O3.C32H44N6O3/c1-22-16-25(23-6-9-35-10-7-23)18-26(17-22)32(40)38-12-14-39(15-13-38)33(41)27-19-30(24-2-4-28(34)5-3-24)31(37-20-27)42-29-8-11-36-21-29;1-21-14-23(16-25(15-21)38-8-6-35-7-9-38)31(41)39-10-12-40(13-11-39)32(42)24-17-27(22-2-3-28(33)29(34)18-22)30(37-19-24)43-26-4-5-36-20-26;1-23-17-25(19-27(18-23)36-11-9-33-10-12-36)31(39)37-13-15-38(16-14-37)32(40)26-20-29(24-5-3-2-4-6-24)30(35-21-26)41-28-7-8-34-22-28/h2-5,16-20,23,29,35-36H,6-15,21H2,1H3;2-3,14-19,26,35-36H,4-13,20H2,1H3;17-21,24,28,33-34H,2-16,22H2,1H3/t29-;26-;28-/m000/s1
InChIKeyHYCZOJFNMRPKJO-NRXYIDRMSA-N
XLogP10.27
TPSA266.88 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001723.11
LogP ≤ 510.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone with MolForge

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Related Compounds

5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride
CID 140856243
[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
[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride
CID 127052785
[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
CID 127051287
[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
CID 127051288
US11542254, Example 4
CID 162446109
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-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623261
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
2-Tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
CID 122623396

Frequently Asked Questions

What is the IUPAC name of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone?
The IUPAC name of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone (CID 158622091) is [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone.
What is the SMILES notation for [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone?
The canonical SMILES for [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone is Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)CC2)cc(N2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)cc(C2CCNCC2)c1.Cc1cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)cc(N2CCNCC2)c1.
What is the InChIKey of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone?
The InChIKey is HYCZOJFNMRPKJO-NRXYIDRMSA-N. The full InChI is InChI=1S/C33H38FN5O3.C32H36F2N6O3.C32H44N6O3/c1-22-16-25(23-6-9-35-10-7-23)18-26(17-22)32(40)38-12-14-39(15-13-38)33(41)27-19-30(24-2-4-28(34)5-3-24)31(37-20-27)42-29-8-11-36-21-29;1-21-14-23(16-25(15-21)38-8-6-35-7-9-38)31(41)39-10-12-40(13-11-39)32(42)24-17-27(22-2-3-28(33)29(34)18-22)30(37-19-24)43-26-4-5-36-20-26;1-23-17-25(19-27(18-23)36-11-9-33-10-12-36)31(39)37-13-15-38(16-14-37)32(40)26-20-29(24-5-3-2-4-6-24)30(35-21-26)41-28-7-8-34-22-28/h2-5,16-20,23,29,35-36H,6-15,21H2,1H3;2-3,14-19,26,35-36H,4-13,20H2,1H3;17-21,24,28,33-34H,2-16,22H2,1H3/t29-;26-;28-/m000/s1.
What are the key properties of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone?
[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone has a molecular weight of 1723.11 g/mol, XLogP of 10.27, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone is sourced from PubChem (CID 158622091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).