1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

C40H45Cl2FN6O4 — CID 170697044

IUPAC1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H45Cl2FN6O4/c1-24(50)48-16-11-28(12-17-48)45-22-26-8-9-35(47-40(26)53-4)32-7-5-6-30(37(32)41)31-10-15-44-39(38(31)42)27-20-34(43)33(36(21-27)52-3)23-46-29-13-18-49(19-14-29)25(2)51/h5-10,15,20-21,28-29,45-46H,11-14,16-19,22-23H2,1-4H3
InChIKeyKEHFYEKVLZHIBD-UHFFFAOYSA-N
MW763.74 g/mol
LogP7.14
Rot. Bonds11

About 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 170697044) has the molecular formula C40H45Cl2FN6O4 and a molecular weight of 763.74 g/mol. Its IUPAC name is 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
PubChem CID170697044
Molecular FormulaC40H45Cl2FN6O4
Molecular Weight763.74 g/mol
Exact Mass762.29
IUPAC Name1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H45Cl2FN6O4/c1-24(50)48-16-11-28(12-17-48)45-22-26-8-9-35(47-40(26)53-4)32-7-5-6-30(37(32)41)31-10-15-44-39(38(31)42)27-20-34(43)33(36(21-27)52-3)23-46-29-13-18-49(19-14-29)25(2)51/h5-10,15,20-21,28-29,45-46H,11-14,16-19,22-23H2,1-4H3
InChIKeyKEHFYEKVLZHIBD-UHFFFAOYSA-N
XLogP7.14
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.74
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206647
(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 146206651
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206842
(2R,6R)-N-[[4-(5-chloro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 171626137
N-[1-[[6-[3-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetamide
CID 146206930
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146207011
1-[4-[[6-[3-[3-[5-[[(1-Acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 146207048
6-[[[6-[2-Chloro-3-[2-chloro-3-[6-methoxy-5-[[(6-oxopiperidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]piperidin-2-one
CID 146207052
1-[2-[[6-[2-Chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one
CID 146250876
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696098
N-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-oxaspiro[3.3]heptan-6-amine
CID 170696177
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 170697044) is 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is KEHFYEKVLZHIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl2FN6O4/c1-24(50)48-16-11-28(12-17-48)45-22-26-8-9-35(47-40(26)53-4)32-7-5-6-30(37(32)41)31-10-15-44-39(38(31)42)27-20-34(43)33(36(21-27)52-3)23-46-29-13-18-49(19-14-29)25(2)51/h5-10,15,20-21,28-29,45-46H,11-14,16-19,22-23H2,1-4H3.
What are the key properties of 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 763.74 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170697044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).