1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone

C35H38Cl2FN7O3 — CID 171815456

IUPAC1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CN1CC(OC)C1
InChIInChI=1S/C35H38Cl2FN7O3/c1-21(46)45-15-11-24(12-16-45)41-17-22-9-13-40-34(32(22)38)42-29-6-4-5-27(30(29)36)33-31(37)26(10-14-39-33)28-8-7-23(35(43-28)48-3)18-44-19-25(20-44)47-2/h4-10,13-14,24-25,41H,11-12,15-20H2,1-3H3,(H,40,42)
InChIKeyZEOWJKDLWIPRBI-UHFFFAOYSA-N
MW694.64 g/mol
LogP6.33
Rot. Bonds11

About 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 171815456) has the molecular formula C35H38Cl2FN7O3 and a molecular weight of 694.64 g/mol. Its IUPAC name is 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
PubChem CID171815456
Molecular FormulaC35H38Cl2FN7O3
Molecular Weight694.64 g/mol
Exact Mass693.24
IUPAC Name1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CN1CC(OC)C1
InChIInChI=1S/C35H38Cl2FN7O3/c1-21(46)45-15-11-24(12-16-45)41-17-22-9-13-40-34(32(22)38)42-29-6-4-5-27(30(29)36)33-31(37)26(10-14-39-33)28-8-7-23(35(43-28)48-3)18-44-19-25(20-44)47-2/h4-10,13-14,24-25,41H,11-12,15-20H2,1-3H3,(H,40,42)
InChIKeyZEOWJKDLWIPRBI-UHFFFAOYSA-N
XLogP6.33
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]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

1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 171815551
1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 171816075
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815751
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815536
(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815333
N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide
CID 171489840
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815229
N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]phenyl]-3-fluoro-4-[[(1-methylidenethian-4-yl)amino]methyl]pyridin-2-amine
CID 171816031
tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate
CID 171816202
N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide
CID 171490002
N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide
CID 171490410
1-[[2-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 171815468

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 171815456) is 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CN1CC(OC)C1.
What is the InChIKey of 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is ZEOWJKDLWIPRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2FN7O3/c1-21(46)45-15-11-24(12-16-45)41-17-22-9-13-40-34(32(22)38)42-29-6-4-5-27(30(29)36)33-31(37)26(10-14-39-33)28-8-7-23(35(43-28)48-3)18-44-19-25(20-44)47-2/h4-10,13-14,24-25,41H,11-12,15-20H2,1-3H3,(H,40,42).
What are the key properties of 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 694.64 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 171815456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).