(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

C28H34IN7O2 — CID 70665728

IUPAC(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3nnc(C(C)C)o3)cnc3[nH]ccc23)CC1)c1ccc(I)cc1
InChIInChI=1S/C28H34IN7O2/c1-17(2)26-33-34-27(38-26)23-16-32-25-21(9-10-30-25)24(23)35-11-13-36(14-12-35)28(37)22(15-31-18(3)4)19-5-7-20(29)8-6-19/h5-10,16-18,22,31H,11-15H2,1-4H3,(H,30,32)/t22-/m1/s1
InChIKeyUIKQCGZERRPTKW-JOCHJYFZSA-N
MW627.53 g/mol
LogP4.77
Rot. Bonds8

About (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 70665728) has the molecular formula C28H34IN7O2 and a molecular weight of 627.53 g/mol. Its IUPAC name is (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID70665728
Molecular FormulaC28H34IN7O2
Molecular Weight627.53 g/mol
Exact Mass627.18
IUPAC Name(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3nnc(C(C)C)o3)cnc3[nH]ccc23)CC1)c1ccc(I)cc1
InChIInChI=1S/C28H34IN7O2/c1-17(2)26-33-34-27(38-26)23-16-32-25-21(9-10-30-25)24(23)35-11-13-36(14-12-35)28(37)22(15-31-18(3)4)19-5-7-20(29)8-6-19/h5-10,16-18,22,31H,11-15H2,1-4H3,(H,30,32)/t22-/m1/s1
InChIKeyUIKQCGZERRPTKW-JOCHJYFZSA-N
XLogP4.77
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (CID 70665728) is (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3nnc(C(C)C)o3)cnc3[nH]ccc23)CC1)c1ccc(I)cc1.
What is the InChIKey of (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is UIKQCGZERRPTKW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34IN7O2/c1-17(2)26-33-34-27(38-26)23-16-32-25-21(9-10-30-25)24(23)35-11-13-36(14-12-35)28(37)22(15-31-18(3)4)19-5-7-20(29)8-6-19/h5-10,16-18,22,31H,11-15H2,1-4H3,(H,30,32)/t22-/m1/s1.
What are the key properties of (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 627.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-iodophenyl)-3-(propan-2-ylamino)-1-[4-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70665728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).