1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one

C44H53Cl2FN6O4 — CID 170696182

IUPAC1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(=O)C(C)C)CC5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C44H53Cl2FN6O4/c1-26(2)43(54)52-18-13-30(14-19-52)49-24-28-10-11-37(51-42(28)57-6)34-9-7-8-32(39(34)45)33-12-17-48-41(40(33)46)29-22-36(47)35(38(23-29)56-5)25-50-31-15-20-53(21-16-31)44(55)27(3)4/h7-12,17,22-23,26-27,30-31,49-50H,13-16,18-21,24-25H2,1-6H3
InChIKeyBBZDLOUPCKMYPY-UHFFFAOYSA-N
MW819.85 g/mol
LogP8.41
Rot. Bonds13

About 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 170696182) has the molecular formula C44H53Cl2FN6O4 and a molecular weight of 819.85 g/mol. Its IUPAC name is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID170696182
Molecular FormulaC44H53Cl2FN6O4
Molecular Weight819.85 g/mol
Exact Mass818.35
IUPAC Name1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(=O)C(C)C)CC5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C44H53Cl2FN6O4/c1-26(2)43(54)52-18-13-30(14-19-52)49-24-28-10-11-37(51-42(28)57-6)34-9-7-8-32(39(34)45)33-12-17-48-41(40(33)46)29-22-36(47)35(38(23-29)56-5)25-50-31-15-20-53(21-16-31)44(55)27(3)4/h7-12,17,22-23,26-27,30-31,49-50H,13-16,18-21,24-25H2,1-6H3
InChIKeyBBZDLOUPCKMYPY-UHFFFAOYSA-N
XLogP8.41
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.85
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one (CID 170696182) is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(=O)C(C)C)CC5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is BBZDLOUPCKMYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53Cl2FN6O4/c1-26(2)43(54)52-18-13-30(14-19-52)49-24-28-10-11-37(51-42(28)57-6)34-9-7-8-32(39(34)45)33-12-17-48-41(40(33)46)29-22-36(47)35(38(23-29)56-5)25-50-31-15-20-53(21-16-31)44(55)27(3)4/h7-12,17,22-23,26-27,30-31,49-50H,13-16,18-21,24-25H2,1-6H3.
What are the key properties of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 819.85 g/mol, XLogP of 8.41, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170696182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).