4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one

C29H31ClFN5O — CID 68759381

IUPAC4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)(N)CC(C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClFN5O/c1-29(2,32)17-24(19-6-8-21(30)9-7-19)28(37)36-14-12-35(13-15-36)26-23-10-11-33-27(23)34-18-25(26)20-4-3-5-22(31)16-20/h3-11,16,18,24H,12-15,17,32H2,1-2H3,(H,33,34)
InChIKeyXSCDLXCULNPOAM-UHFFFAOYSA-N
MW520.05 g/mol
LogP5.58
Rot. Bonds6

About 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one

4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 68759381) has the molecular formula C29H31ClFN5O and a molecular weight of 520.05 g/mol. Its IUPAC name is 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
PubChem CID68759381
Molecular FormulaC29H31ClFN5O
Molecular Weight520.05 g/mol
Exact Mass519.22
IUPAC Name4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)(N)CC(C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClFN5O/c1-29(2,32)17-24(19-6-8-21(30)9-7-19)28(37)36-14-12-35(13-15-36)26-23-10-11-33-27(23)34-18-25(26)20-4-3-5-22(31)16-20/h3-11,16,18,24H,12-15,17,32H2,1-2H3,(H,33,34)
InChIKeyXSCDLXCULNPOAM-UHFFFAOYSA-N
XLogP5.58
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one (CID 68759381) is 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one is CC(C)(N)CC(C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is XSCDLXCULNPOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O/c1-29(2,32)17-24(19-6-8-21(30)9-7-19)28(37)36-14-12-35(13-15-36)26-23-10-11-33-27(23)34-18-25(26)20-4-3-5-22(31)16-20/h3-11,16,18,24H,12-15,17,32H2,1-2H3,(H,33,34).
What are the key properties of 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one?
4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 520.05 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 68759381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).