3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride

C30H33Cl3N6O — CID 68784365

IUPAC3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride
SMILESCC(C)NCC(C(=O)N1CCN(c2c(-c3cccc(C#N)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C30H31ClN6O.2ClH/c1-20(2)34-19-27(22-6-8-24(31)9-7-22)30(38)37-14-12-36(13-15-37)28-25-10-11-33-29(25)35-18-26(28)23-5-3-4-21(16-23)17-32;;/h3-11,16,18,20,27,34H,12-15,19H2,1-2H3,(H,33,35);2*1H
InChIKeyOKUUPJVXHMASAB-UHFFFAOYSA-N
MW599.99 g/mol
LogP6.03
Rot. Bonds7

About 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride

3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride (PubChem CID 68784365) has the molecular formula C30H33Cl3N6O and a molecular weight of 599.99 g/mol. Its IUPAC name is 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride
PubChem CID68784365
Molecular FormulaC30H33Cl3N6O
Molecular Weight599.99 g/mol
Exact Mass598.18
IUPAC Name3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride
SMILESCC(C)NCC(C(=O)N1CCN(c2c(-c3cccc(C#N)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C30H31ClN6O.2ClH/c1-20(2)34-19-27(22-6-8-24(31)9-7-22)30(38)37-14-12-36(13-15-37)28-25-10-11-33-29(25)35-18-26(28)23-5-3-4-21(16-23)17-32;;/h3-11,16,18,20,27,34H,12-15,19H2,1-2H3,(H,33,35);2*1H
InChIKeyOKUUPJVXHMASAB-UHFFFAOYSA-N
XLogP6.03
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.99
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride?
The IUPAC name of 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride (CID 68784365) is 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride is CC(C)NCC(C(=O)N1CCN(c2c(-c3cccc(C#N)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride?
The InChIKey is OKUUPJVXHMASAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O.2ClH/c1-20(2)34-19-27(22-6-8-24(31)9-7-22)30(38)37-14-12-36(13-15-37)28-25-10-11-33-29(25)35-18-26(28)23-5-3-4-21(16-23)17-32;;/h3-11,16,18,20,27,34H,12-15,19H2,1-2H3,(H,33,35);2*1H.
What are the key properties of 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride?
3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride has a molecular weight of 599.99 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride is sourced from PubChem (CID 68784365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).