acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone

C26H37ClN6O4 — CID 158666507

IUPACacetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone
SMILESCC(=O)O.CC1CN(C(=O)[C@H]2CN(C3CCN(C4=NN=C(N)C4)CC3)[C@@H](Cc3ccc(Cl)cc3)CO2)C1
InChIInChI=1S/C24H33ClN6O2.C2H4O2/c1-16-12-30(13-16)24(32)21-14-31(20(15-33-21)10-17-2-4-18(25)5-3-17)19-6-8-29(9-7-19)23-11-22(26)27-28-23;1-2(3)4/h2-5,16,19-21H,6-15H2,1H3,(H2,26,27);1H3,(H,3,4)/t20-,21+;/m0./s1
InChIKeyDVTPLXWHNNKBCA-JUDYQFGCSA-N
MW533.07 g/mol
LogP2.06
Rot. Bonds4

About acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone

acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone (PubChem CID 158666507) has the molecular formula C26H37ClN6O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Nameacetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone
PubChem CID158666507
Molecular FormulaC26H37ClN6O4
Molecular Weight533.07 g/mol
Exact Mass532.26
IUPAC Nameacetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone
SMILESCC(=O)O.CC1CN(C(=O)[C@H]2CN(C3CCN(C4=NN=C(N)C4)CC3)[C@@H](Cc3ccc(Cl)cc3)CO2)C1
InChIInChI=1S/C24H33ClN6O2.C2H4O2/c1-16-12-30(13-16)24(32)21-14-31(20(15-33-21)10-17-2-4-18(25)5-3-17)19-6-8-29(9-7-19)23-11-22(26)27-28-23;1-2(3)4/h2-5,16,19-21H,6-15H2,1H3,(H2,26,27);1H3,(H,3,4)/t20-,21+;/m0./s1
InChIKeyDVTPLXWHNNKBCA-JUDYQFGCSA-N
XLogP2.06
TPSA124.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone with MolForge

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Related Compounds

[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
CID 158284480
acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one
CID 158383470
1-[(2R)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-1-one
CID 148552003
5-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157057863
5-[4-[(2R,5R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 159429680
acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 161242519
1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one
CID 157154424
acetic acid;5-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 159721797
1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 161182588
5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1H-pyrazol-5-yl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157284026
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
CID 155765901
acetic acid;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride
CID 159586309

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone?
The IUPAC name of acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone (CID 158666507) is acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone.
What is the SMILES notation for acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone?
The canonical SMILES for acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone is CC(=O)O.CC1CN(C(=O)[C@H]2CN(C3CCN(C4=NN=C(N)C4)CC3)[C@@H](Cc3ccc(Cl)cc3)CO2)C1.
What is the InChIKey of acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone?
The InChIKey is DVTPLXWHNNKBCA-JUDYQFGCSA-N. The full InChI is InChI=1S/C24H33ClN6O2.C2H4O2/c1-16-12-30(13-16)24(32)21-14-31(20(15-33-21)10-17-2-4-18(25)5-3-17)19-6-8-29(9-7-19)23-11-22(26)27-28-23;1-2(3)4/h2-5,16,19-21H,6-15H2,1H3,(H2,26,27);1H3,(H,3,4)/t20-,21+;/m0./s1.
What are the key properties of acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone?
acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone has a molecular weight of 533.07 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 158666507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).