acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine

C111H156Br2ClF3N28O10 — CID 159147830

About acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine

acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine (PubChem CID 159147830) has the molecular formula C111H156Br2ClF3N28O10 and a molecular weight of 2294.91 g/mol. Its IUPAC name is acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine.

Molecular Properties

• Compound Name: acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine
• PubChem CID: 159147830
• Molecular Formula: C111H156Br2ClF3N28O10
• Molecular Weight: 2294.91 g/mol
• Exact Mass: 2291.06
• IUPAC Name: acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.C[C@H]1CN(C2CCN(C3=NN=C(N)C3)CC2)[C@@H](Cc2ccc(Br)cc2)CO1.Cc1ccc(C[C@H]2CN3CC(F)(F)C[C@H]3CN2C2CCN(C3=NN=C(N)C3)CC2)cc1.Cc1ccc(C[C@H]2Cn3cncc3CN2C2CCN(C3=NN=C(N)C3)CC2)cc1.NC1=NN=C(N2CCC(N3C[C@H](CF)OC[C@@H]3Cc3ccc(Br)cc3)CC2)C1.NC1=NN=C(N2CCC(N3C[C@H](CO)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C23H32F2N6.C22H29N7.C20H27BrFN5O.C20H28BrN5O.C20H28ClN5O2.3C2H4O2/c1-16-2-4-17(5-3-16)10-19-13-30-15-23(24,25)12-20(30)14-31(19)18-6-8-29(9-7-18)22-11-21(26)27-28-22;1-16-2-4-17(5-3-16)10-19-13-28-15-24-12-20(28)14-29(19)18-6-8-27(9-7-18)22-11-21(23)25-26-22;21-15-3-1-14(2-4-15)9-17-13-28-18(11-22)12-27(17)16-5-7-26(8-6-16)20-10-19(23)24-25-20;1-14-12-26(18(13-27-14)10-15-2-4-16(21)5-3-15)17-6-8-25(9-7-17)20-11-19(22)23-24-20;21-15-3-1-14(2-4-15)9-17-13-28-18(12-27)11-26(17)16-5-7-25(8-6-16)20-10-19(22)23-24-20;3*1-2(3)4/h2-5,18-20H,6-15H2,1H3,(H2,26,27);2-5,12,15,18-19H,6-11,13-14H2,1H3,(H2,23,25);1-4,16-18H,5-13H2,(H2,23,24);2-5,14,17-18H,6-13H2,1H3,(H2,22,23);1-4,16-18,27H,5-13H2,(H2,22,23);3*1H3,(H,3,4)/t19-,20-;19-;17-,18-;14-,18-;17-,18+;;;/m00000.../s1
• InChIKey: OMFFLDMADBMDOL-SDCKFPQDSA-N
• XLogP: 11.57
• TPSA: 466.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2294.91
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine?

The IUPAC name of acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine (CID 159147830) is acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine.

What is the SMILES notation for acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine?

The canonical SMILES for acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine is CC(=O)O.CC(=O)O.CC(=O)O.C[C@H]1CN(C2CCN(C3=NN=C(N)C3)CC2)[C@@H](Cc2ccc(Br)cc2)CO1.Cc1ccc(C[C@H]2CN3CC(F)(F)C[C@H]3CN2C2CCN(C3=NN=C(N)C3)CC2)cc1.Cc1ccc(C[C@H]2Cn3cncc3CN2C2CCN(C3=NN=C(N)C3)CC2)cc1.NC1=NN=C(N2CCC(N3C[C@H](CF)OC[C@@H]3Cc3ccc(Br)cc3)CC2)C1.NC1=NN=C(N2CCC(N3C[C@H](CO)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1.

What is the InChIKey of acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine?

The InChIKey is OMFFLDMADBMDOL-SDCKFPQDSA-N. The full InChI is InChI=1S/C23H32F2N6.C22H29N7.C20H27BrFN5O.C20H28BrN5O.C20H28ClN5O2.3C2H4O2/c1-16-2-4-17(5-3-16)10-19-13-30-15-23(24,25)12-20(30)14-31(19)18-6-8-29(9-7-18)22-11-21(26)27-28-22;1-16-2-4-17(5-3-16)10-19-13-28-15-24-12-20(28)14-29(19)18-6-8-27(9-7-18)22-11-21(23)25-26-22;21-15-3-1-14(2-4-15)9-17-13-28-18(11-22)12-27(17)16-5-7-26(8-6-16)20-10-19(23)24-25-20;1-14-12-26(18(13-27-14)10-15-2-4-16(21)5-3-15)17-6-8-25(9-7-17)20-11-19(22)23-24-20;21-15-3-1-14(2-4-15)9-17-13-28-18(12-27)11-26(17)16-5-7-25(8-6-16)20-10-19(22)23-24-20;3*1-2(3)4/h2-5,18-20H,6-15H2,1H3,(H2,26,27);2-5,12,15,18-19H,6-11,13-14H2,1H3,(H2,23,25);1-4,16-18H,5-13H2,(H2,23,24);2-5,14,17-18H,6-13H2,1H3,(H2,22,23);1-4,16-18,27H,5-13H2,(H2,22,23);3*1H3,(H,3,4)/t19-,20-;19-;17-,18-;14-,18-;17-,18+;;;/m00000.../s1.

What are the key properties of acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine?

acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine has a molecular weight of 2294.91 g/mol, XLogP of 11.57, 17 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-[4-[(3S,8aS)-7,7-difluoro-3-[(4-methylphenyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-4H-pyrazol-3-amine;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methanol;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine is sourced from PubChem (CID 159147830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).