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

C38H41Cl2FN6O4 — CID 171815468

IUPAC1-[[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
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4nccc(CN5CCC(C(=O)O)CC5)c4F)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C38H41Cl2FN6O4/c1-23(48)47-18-12-28(13-19-47)44-21-26-7-6-25(20-32(26)51-2)36-34(40)30(9-15-42-36)29-4-3-5-31(33(29)39)45-37-35(41)27(8-14-43-37)22-46-16-10-24(11-17-46)38(49)50/h3-9,14-15,20,24,28,44H,10-13,16-19,21-22H2,1-2H3,(H,43,45)(H,49,50)
InChIKeyLYXSDOOUACURKL-UHFFFAOYSA-N
MW735.69 g/mol
LogP7.41
Rot. Bonds11

About 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

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 (PubChem CID 171815468) has the molecular formula C38H41Cl2FN6O4 and a molecular weight of 735.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID171815468
Molecular FormulaC38H41Cl2FN6O4
Molecular Weight735.69 g/mol
Exact Mass734.26
IUPAC Name1-[[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
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4nccc(CN5CCC(C(=O)O)CC5)c4F)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C38H41Cl2FN6O4/c1-23(48)47-18-12-28(13-19-47)44-21-26-7-6-25(20-32(26)51-2)36-34(40)30(9-15-42-36)29-4-3-5-31(33(29)39)45-37-35(41)27(8-14-43-37)22-46-16-10-24(11-17-46)38(49)50/h3-9,14-15,20,24,28,44H,10-13,16-19,21-22H2,1-2H3,(H,43,45)(H,49,50)
InChIKeyLYXSDOOUACURKL-UHFFFAOYSA-N
XLogP7.41
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.69
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 171816153
3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
CID 171815710
5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815571
5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815181
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
1-[4-[[4-[3-[2-[6-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxy-3-pyridinyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
CID 170983544
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
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
CID 171815706
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815795
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 170697735
1-[(3R)-3-[[4-[4-[3-[5-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170697506
1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170696313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nccc(-c3cccc(Nc4nccc(CN5CCC(C(=O)O)CC5)c4F)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 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?
The InChIKey is LYXSDOOUACURKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2FN6O4/c1-23(48)47-18-12-28(13-19-47)44-21-26-7-6-25(20-32(26)51-2)36-34(40)30(9-15-42-36)29-4-3-5-31(33(29)39)45-37-35(41)27(8-14-43-37)22-46-16-10-24(11-17-46)38(49)50/h3-9,14-15,20,24,28,44H,10-13,16-19,21-22H2,1-2H3,(H,43,45)(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 735.69 g/mol, XLogP of 7.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171815468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).