(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone

C104H119Cl3F4N24O11 — CID 158794004

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 158794004) has the molecular formula C104H119Cl3F4N24O11 and a molecular weight of 2063.60 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone.

Molecular Properties

• Compound Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
• PubChem CID: 158794004
• Molecular Formula: C104H119Cl3F4N24O11
• Molecular Weight: 2063.60 g/mol
• Exact Mass: 2060.85
• IUPAC Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
• SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2c(C(F)(F)F)cnc3[nH]ncc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(Oc3cccc(F)c3)cnc3[nH]ncc23)CC1)c1ccc(Cl)cc1.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@H](O)CO)c23)CC1.O=C(CC1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@H](O)CO)c23)CC1
• InChI: InChI=1S/C28H30ClFN6O2.C28H31ClN6O4.C25H32N6O4.C23H26ClF3N6O/c1-18(2)31-15-23(19-6-8-20(29)9-7-19)28(37)36-12-10-35(11-13-36)26-24-16-33-34-27(24)32-17-25(26)38-22-5-3-4-21(30)14-22;29-20-8-6-18(7-9-20)14-23(30)28(38)35-12-10-34(11-13-35)25-22(19-4-2-1-3-5-19)15-31-26-24(25)27(33-32-26)39-17-21(37)16-36;32-15-19(33)16-35-25-22-23(20(14-27-24(22)28-29-25)17-5-2-1-3-6-17)31-11-9-30(10-12-31)21(34)13-18-7-4-8-26-18;1-14(2)28-11-17(15-3-5-16(24)6-4-15)22(34)33-9-7-32(8-10-33)20-18-12-30-31-21(18)29-13-19(20)23(25,26)27/h3-9,14,16-18,23,31H,10-13,15H2,1-2H3,(H,32,33,34);1-9,15,21,23,36-37H,10-14,16-17,30H2,(H,31,32,33);1-3,5-6,14,18-19,26,32-33H,4,7-13,15-16H2,(H,27,28,29);3-6,12-14,17,28H,7-11H2,1-2H3,(H,29,30,31)/t23-;21-,23-;18?,19-;17-/m1111/s1
• InChIKey: ISQFFVINOHKNSQ-GJXSOWEWSA-N
• XLogP: 12.41
• TPSA: 431.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2063.60
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?

The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone (CID 158794004) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone.

What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?

The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone is CC(C)NC[C@@H](C(=O)N1CCN(c2c(C(F)(F)F)cnc3[nH]ncc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(Oc3cccc(F)c3)cnc3[nH]ncc23)CC1)c1ccc(Cl)cc1.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@H](O)CO)c23)CC1.O=C(CC1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@H](O)CO)c23)CC1.

What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?

The InChIKey is ISQFFVINOHKNSQ-GJXSOWEWSA-N. The full InChI is InChI=1S/C28H30ClFN6O2.C28H31ClN6O4.C25H32N6O4.C23H26ClF3N6O/c1-18(2)31-15-23(19-6-8-20(29)9-7-19)28(37)36-12-10-35(11-13-36)26-24-16-33-34-27(24)32-17-25(26)38-22-5-3-4-21(30)14-22;29-20-8-6-18(7-9-20)14-23(30)28(38)35-12-10-34(11-13-35)25-22(19-4-2-1-3-5-19)15-31-26-24(25)27(33-32-26)39-17-21(37)16-36;32-15-19(33)16-35-25-22-23(20(14-27-24(22)28-29-25)17-5-2-1-3-6-17)31-11-9-30(10-12-31)21(34)13-18-7-4-8-26-18;1-14(2)28-11-17(15-3-5-16(24)6-4-15)22(34)33-9-7-32(8-10-33)20-18-12-30-31-21(18)29-13-19(20)23(25,26)27/h3-9,14,16-18,23,31H,10-13,15H2,1-2H3,(H,32,33,34);1-9,15,21,23,36-37H,10-14,16-17,30H2,(H,31,32,33);1-3,5-6,14,18-19,26,32-33H,4,7-13,15-16H2,(H,27,28,29);3-6,12-14,17,28H,7-11H2,1-2H3,(H,29,30,31)/t23-;21-,23-;18?,19-;17-/m1111/s1.

What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 2063.60 g/mol, XLogP of 12.41, 31 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 158794004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).