pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid

C22H23F3N4O6 — CID 67345489

IUPACpyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4CCNC4)c3n2)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4O4.C2HF3O2/c1-26-15-6-12(7-16(27-2)19(15)28-3)14-10-23-20-17(24-14)13(9-22-20)18(25)11-4-5-21-8-11;3-2(4,5)1(6)7/h6-7,9-11,21H,4-5,8H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyDPVHQQZSBRPZSU-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.08
Rot. Bonds6

About pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid

pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 67345489) has the molecular formula C22H23F3N4O6 and a molecular weight of 496.44 g/mol. Its IUPAC name is pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID67345489
Molecular FormulaC22H23F3N4O6
Molecular Weight496.44 g/mol
Exact Mass496.16
IUPAC Namepyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4CCNC4)c3n2)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4O4.C2HF3O2/c1-26-15-6-12(7-16(27-2)19(15)28-3)14-10-23-20-17(24-14)13(9-22-20)18(25)11-4-5-21-8-11;3-2(4,5)1(6)7/h6-7,9-11,21H,4-5,8H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyDPVHQQZSBRPZSU-UHFFFAOYSA-N
XLogP3.08
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 67345489) is pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid is COc1cc(-c2cnc3[nH]cc(C(=O)C4CCNC4)c3n2)cc(OC)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DPVHQQZSBRPZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4.C2HF3O2/c1-26-15-6-12(7-16(27-2)19(15)28-3)14-10-23-20-17(24-14)13(9-22-20)18(25)11-4-5-21-8-11;3-2(4,5)1(6)7/h6-7,9-11,21H,4-5,8H2,1-3H3,(H,22,23);(H,6,7).
What are the key properties of pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 496.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67345489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).