[4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate

C17H12F3N5O3 — CID 68910548

IUPAC[4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(Cn2cc(-c3ccnc4c3ccn4OC(=O)C(F)(F)F)cn2)no1
InChIInChI=1S/C17H12F3N5O3/c1-10-6-12(23-27-10)9-24-8-11(7-22-24)13-2-4-21-15-14(13)3-5-25(15)28-16(26)17(18,19)20/h2-8H,9H2,1H3
InChIKeyCTIIBXFNNWMMBO-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.76
Rot. Bonds4

About [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate

[4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68910548) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID68910548
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC Name[4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(Cn2cc(-c3ccnc4c3ccn4OC(=O)C(F)(F)F)cn2)no1
InChIInChI=1S/C17H12F3N5O3/c1-10-6-12(23-27-10)9-24-8-11(7-22-24)13-2-4-21-15-14(13)3-5-25(15)28-16(26)17(18,19)20/h2-8H,9H2,1H3
InChIKeyCTIIBXFNNWMMBO-UHFFFAOYSA-N
XLogP2.76
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate (CID 68910548) is [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate is Cc1cc(Cn2cc(-c3ccnc4c3ccn4OC(=O)C(F)(F)F)cn2)no1.
What is the InChIKey of [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is CTIIBXFNNWMMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c1-10-6-12(23-27-10)9-24-8-11(7-22-24)13-2-4-21-15-14(13)3-5-25(15)28-16(26)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
[4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 391.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68910548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).