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

C40H44Cl2F2N6O4 — CID 170696660

IUPAC1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H44Cl2F2N6O4/c1-24(51)49-17-12-29(13-18-49)46-22-27-8-7-26(21-35(27)54-40(43)44)38-37(42)32(11-16-45-38)31-5-4-6-33(36(31)41)34-10-9-28(39(48-34)53-3)23-47-30-14-19-50(20-15-30)25(2)52/h4-11,16,21,29-30,40,46-47H,12-15,17-20,22-23H2,1-3H3
InChIKeyDSBPLFTYYDXEIF-UHFFFAOYSA-N
MW781.73 g/mol
LogP7.60
Rot. Bonds12

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

1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 170696660) has the molecular formula C40H44Cl2F2N6O4 and a molecular weight of 781.73 g/mol. Its IUPAC name is 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone
PubChem CID170696660
Molecular FormulaC40H44Cl2F2N6O4
Molecular Weight781.73 g/mol
Exact Mass780.28
IUPAC Name1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H44Cl2F2N6O4/c1-24(51)49-17-12-29(13-18-49)46-22-27-8-7-26(21-35(27)54-40(43)44)38-37(42)32(11-16-45-38)31-5-4-6-33(36(31)41)34-10-9-28(39(48-34)53-3)23-47-30-14-19-50(20-15-30)25(2)52/h4-11,16,21,29-30,40,46-47H,12-15,17-20,22-23H2,1-3H3
InChIKeyDSBPLFTYYDXEIF-UHFFFAOYSA-N
XLogP7.60
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.73
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 146207102
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
(5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one
CID 170696195
2-[[6-[3-[2-[4-[(2-Acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170696199
1-[4-[[4-[4-[3-[5-[[(1-Acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
CID 170696213

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone (CID 170696660) is 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone is COc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is DSBPLFTYYDXEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl2F2N6O4/c1-24(51)49-17-12-29(13-18-49)46-22-27-8-7-26(21-35(27)54-40(43)44)38-37(42)32(11-16-45-38)31-5-4-6-33(36(31)41)34-10-9-28(39(48-34)53-3)23-47-30-14-19-50(20-15-30)25(2)52/h4-11,16,21,29-30,40,46-47H,12-15,17-20,22-23H2,1-3H3.
What are the key properties of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 781.73 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170696660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).