1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane

C105H141Cl3FN11O8 — CID 158821300

IUPAC1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane
SMILESC.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(CCC4(O)CCC4)c3Cl)C2)cc1.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(C)(O)C4)c3Cl)C2)cc1.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(C)(O)C4)c3F)C2)cc1.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C27H35ClN2O2.C26H34ClN3O2.C26H34FN3O2.C25H34ClN3O2.CH4/c1-19(2)17-20(3)21-5-7-22(8-6-21)32-23-11-16-30(18-23)25-10-15-29-24(26(25)28)9-14-27(31)12-4-13-27;2*1-18(2)15-19(3)20-5-7-21(8-6-20)32-22-10-13-29(16-22)23-9-12-28-25(24(23)27)30-14-11-26(4,31)17-30;1-17(2)14-18(3)19-6-8-20(9-7-19)31-21-11-13-29(15-21)22-10-12-27-24(23(22)26)28-16-25(4,5)30;/h5-8,10,15,20,23,31H,1,4,9,11-14,16-18H2,2-3H3;2*5-9,12,19,22,31H,1,10-11,13-17H2,2-4H3;6-10,12,18,21,30H,1,11,13-16H2,2-5H3,(H,27,28);1H4/t20-,23-;2*19-,22-,26?;18-,21-;/m1111./s1
InChIKeyIVXFEDUEJOUPAU-SCRCAYFDSA-N
MW1810.71 g/mol
LogP22.92
Rot. Bonds32

About 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane

1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane (PubChem CID 158821300) has the molecular formula C105H141Cl3FN11O8 and a molecular weight of 1810.71 g/mol. Its IUPAC name is 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane.

Molecular Properties

Compound Name1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane
PubChem CID158821300
Molecular FormulaC105H141Cl3FN11O8
Molecular Weight1810.71 g/mol
Exact Mass1808.00
IUPAC Name1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane
SMILESC.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(CCC4(O)CCC4)c3Cl)C2)cc1.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(C)(O)C4)c3Cl)C2)cc1.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(C)(O)C4)c3F)C2)cc1.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C27H35ClN2O2.C26H34ClN3O2.C26H34FN3O2.C25H34ClN3O2.CH4/c1-19(2)17-20(3)21-5-7-22(8-6-21)32-23-11-16-30(18-23)25-10-15-29-24(26(25)28)9-14-27(31)12-4-13-27;2*1-18(2)15-19(3)20-5-7-21(8-6-20)32-22-10-13-29(16-22)23-9-12-28-25(24(23)27)30-14-11-26(4,31)17-30;1-17(2)14-18(3)19-6-8-20(9-7-19)31-21-11-13-29(15-21)22-10-12-27-24(23(22)26)28-16-25(4,5)30;/h5-8,10,15,20,23,31H,1,4,9,11-14,16-18H2,2-3H3;2*5-9,12,19,22,31H,1,10-11,13-17H2,2-4H3;6-10,12,18,21,30H,1,11,13-16H2,2-5H3,(H,27,28);1H4/t20-,23-;2*19-,22-,26?;18-,21-;/m1111./s1
InChIKeyIVXFEDUEJOUPAU-SCRCAYFDSA-N
XLogP22.92
TPSA200.87 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.71
LogP ≤ 522.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane?
The IUPAC name of 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane (CID 158821300) is 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane.
What is the SMILES notation for 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane?
The canonical SMILES for 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane is C.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(CCC4(O)CCC4)c3Cl)C2)cc1.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(C)(O)C4)c3Cl)C2)cc1.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(C)(O)C4)c3F)C2)cc1.C=C(C)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane?
The InChIKey is IVXFEDUEJOUPAU-SCRCAYFDSA-N. The full InChI is InChI=1S/C27H35ClN2O2.C26H34ClN3O2.C26H34FN3O2.C25H34ClN3O2.CH4/c1-19(2)17-20(3)21-5-7-22(8-6-21)32-23-11-16-30(18-23)25-10-15-29-24(26(25)28)9-14-27(31)12-4-13-27;2*1-18(2)15-19(3)20-5-7-21(8-6-20)32-22-10-13-29(16-22)23-9-12-28-25(24(23)27)30-14-11-26(4,31)17-30;1-17(2)14-18(3)19-6-8-20(9-7-19)31-21-11-13-29(15-21)22-10-12-27-24(23(22)26)28-16-25(4,5)30;/h5-8,10,15,20,23,31H,1,4,9,11-14,16-18H2,2-3H3;2*5-9,12,19,22,31H,1,10-11,13-17H2,2-4H3;6-10,12,18,21,30H,1,11,13-16H2,2-5H3,(H,27,28);1H4/t20-,23-;2*19-,22-,26?;18-,21-;/m1111./s1.
What are the key properties of 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane?
1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane has a molecular weight of 1810.71 g/mol, XLogP of 22.92, 32 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]amino]-2-methylpropan-2-ol;1-[2-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]ethyl]cyclobutan-1-ol;1-[3-chloro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;1-[3-fluoro-4-[(3R)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidin-1-yl]-2-pyridinyl]-3-methylpyrrolidin-3-ol;methane is sourced from PubChem (CID 158821300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).