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

C26H37ClF2N6O3 — CID 159721797

IUPACacetic 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
SMILESCC(=O)O.NC1=NN=C(N2CCC(N3C[C@H](CN4CCC(F)(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C24H33ClF2N6O.C2H4O2/c25-18-3-1-17(2-4-18)11-20-15-34-21(13-31-10-7-24(26,27)16-31)14-33(20)19-5-8-32(9-6-19)23-12-22(28)29-30-23;1-2(3)4/h1-4,19-21H,5-16H2,(H2,28,29);1H3,(H,3,4)/t20-,21-;/m0./s1
InChIKeyWJSSAXPRLIMKKW-GUTACTQSSA-N
MW555.07 g/mol
LogP2.92
Rot. Bonds5

About 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

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 (PubChem CID 159721797) has the molecular formula C26H37ClF2N6O3 and a molecular weight of 555.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID159721797
Molecular FormulaC26H37ClF2N6O3
Molecular Weight555.07 g/mol
Exact Mass554.26
IUPAC Nameacetic 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
SMILESCC(=O)O.NC1=NN=C(N2CCC(N3C[C@H](CN4CCC(F)(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C24H33ClF2N6O.C2H4O2/c25-18-3-1-17(2-4-18)11-20-15-34-21(13-31-10-7-24(26,27)16-31)14-33(20)19-5-8-32(9-6-19)23-12-22(28)29-30-23;1-2(3)4/h1-4,19-21H,5-16H2,(H2,28,29);1H3,(H,3,4)/t20-,21-;/m0./s1
InChIKeyWJSSAXPRLIMKKW-GUTACTQSSA-N
XLogP2.92
TPSA106.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.07
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
5-[4-[(2R,5R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 159429680
5-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157057863
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
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
CID 175206908
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
1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 161182588
[(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
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765957
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O.NC1=NN=C(N2CCC(N3C[C@H](CN4CCC(F)(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 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?
The InChIKey is WJSSAXPRLIMKKW-GUTACTQSSA-N. The full InChI is InChI=1S/C24H33ClF2N6O.C2H4O2/c25-18-3-1-17(2-4-18)11-20-15-34-21(13-31-10-7-24(26,27)16-31)14-33(20)19-5-8-32(9-6-19)23-12-22(28)29-30-23;1-2(3)4/h1-4,19-21H,5-16H2,(H2,28,29);1H3,(H,3,4)/t20-,21-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 555.07 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159721797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).