(2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C111H136Cl4FN23O9 — CID 159450532

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccc(F)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(OCCN3CCOCC3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CCC(O)COc1cnc2[nH]ccc2c1N1CCN(C(=O)[C@H](CNC(C)C)c2ccc(Cl)cc2)CC1.Cc1nnc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C29H31ClFN5O.C29H39ClN6O3.C27H36ClN5O3.C26H30ClN7O2/c1-19(2)33-18-26(21-3-7-22(30)8-4-21)29(37)36-15-13-35(14-16-36)27-24-11-12-32-28(24)34-17-25(27)20-5-9-23(31)10-6-20;1-21(2)32-19-25(22-3-5-23(30)6-4-22)29(37)36-11-9-35(10-12-36)27-24-7-8-31-28(24)33-20-26(27)39-18-15-34-13-16-38-17-14-34;1-4-21(34)17-36-24-16-31-26-22(9-10-29-26)25(24)32-11-13-33(14-12-32)27(35)23(15-30-18(2)3)19-5-7-20(28)8-6-19;1-16(2)29-14-21(18-4-6-19(27)7-5-18)26(35)34-12-10-33(11-13-34)23-20-8-9-28-24(20)30-15-22(23)25-32-31-17(3)36-25/h3-12,17,19,26,33H,13-16,18H2,1-2H3,(H,32,34);3-8,20-21,25,32H,9-19H2,1-2H3,(H,31,33);5-10,16,18,21,23,30,34H,4,11-15,17H2,1-3H3,(H,29,31);4-9,15-16,21,29H,10-14H2,1-3H3,(H,28,30)/t26-;25-;21?,23-;21-/m1111/s1
InChIKeyLTHWCZFXLOKPBG-YFLNCOSYSA-N
MW2097.27 g/mol
LogP16.61
Rot. Bonds34

About (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 159450532) has the molecular formula C111H136Cl4FN23O9 and a molecular weight of 2097.27 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID159450532
Molecular FormulaC111H136Cl4FN23O9
Molecular Weight2097.27 g/mol
Exact Mass2093.96
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccc(F)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(OCCN3CCOCC3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CCC(O)COc1cnc2[nH]ccc2c1N1CCN(C(=O)[C@H](CNC(C)C)c2ccc(Cl)cc2)CC1.Cc1nnc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C29H31ClFN5O.C29H39ClN6O3.C27H36ClN5O3.C26H30ClN7O2/c1-19(2)33-18-26(21-3-7-22(30)8-4-21)29(37)36-15-13-35(14-16-36)27-24-11-12-32-28(24)34-17-25(27)20-5-9-23(31)10-6-20;1-21(2)32-19-25(22-3-5-23(30)6-4-22)29(37)36-11-9-35(10-12-36)27-24-7-8-31-28(24)33-20-26(27)39-18-15-34-13-16-38-17-14-34;1-4-21(34)17-36-24-16-31-26-22(9-10-29-26)25(24)32-11-13-33(14-12-32)27(35)23(15-30-18(2)3)19-5-7-20(28)8-6-19;1-16(2)29-14-21(18-4-6-19(27)7-5-18)26(35)34-12-10-33(11-13-34)23-20-8-9-28-24(20)30-15-22(23)25-32-31-17(3)36-25/h3-12,17,19,26,33H,13-16,18H2,1-2H3,(H,32,34);3-8,20-21,25,32H,9-19H2,1-2H3,(H,31,33);5-10,16,18,21,23,30,34H,4,11-15,17H2,1-3H3,(H,29,31);4-9,15-16,21,29H,10-14H2,1-3H3,(H,28,30)/t26-;25-;21?,23-;21-/m1111/s1
InChIKeyLTHWCZFXLOKPBG-YFLNCOSYSA-N
XLogP16.61
TPSA347.12 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002097.27
LogP ≤ 516.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 159450532) is (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccc(F)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(OCCN3CCOCC3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CCC(O)COc1cnc2[nH]ccc2c1N1CCN(C(=O)[C@H](CNC(C)C)c2ccc(Cl)cc2)CC1.Cc1nnc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)o1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is LTHWCZFXLOKPBG-YFLNCOSYSA-N. The full InChI is InChI=1S/C29H31ClFN5O.C29H39ClN6O3.C27H36ClN5O3.C26H30ClN7O2/c1-19(2)33-18-26(21-3-7-22(30)8-4-21)29(37)36-15-13-35(14-16-36)27-24-11-12-32-28(24)34-17-25(27)20-5-9-23(31)10-6-20;1-21(2)32-19-25(22-3-5-23(30)6-4-22)29(37)36-11-9-35(10-12-36)27-24-7-8-31-28(24)33-20-26(27)39-18-15-34-13-16-38-17-14-34;1-4-21(34)17-36-24-16-31-26-22(9-10-29-26)25(24)32-11-13-33(14-12-32)27(35)23(15-30-18(2)3)19-5-7-20(28)8-6-19;1-16(2)29-14-21(18-4-6-19(27)7-5-18)26(35)34-12-10-33(11-13-34)23-20-8-9-28-24(20)30-15-22(23)25-32-31-17(3)36-25/h3-12,17,19,26,33H,13-16,18H2,1-2H3,(H,32,34);3-8,20-21,25,32H,9-19H2,1-2H3,(H,31,33);5-10,16,18,21,23,30,34H,4,11-15,17H2,1-3H3,(H,29,31);4-9,15-16,21,29H,10-14H2,1-3H3,(H,28,30)/t26-;25-;21?,23-;21-/m1111/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 2097.27 g/mol, XLogP of 16.61, 34 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-hydroxybutoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 159450532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).