[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate

C24H23F3N8O4 — CID 69298019

IUPAC[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3COC(=O)C(F)(F)F)ncc(C(=O)N3CCC(N)C3)c21
InChIInChI=1S/C24H23F3N8O4/c1-2-35-19-15(22(36)34-8-7-13(28)10-34)9-30-16(17(19)31-21(35)18-20(29)33-39-32-18)14-6-4-3-5-12(14)11-38-23(37)24(25,26)27/h3-6,9,13H,2,7-8,10-11,28H2,1H3,(H2,29,33)
InChIKeyNYDVPECEQFSFJL-UHFFFAOYSA-N
MW544.49 g/mol
LogP2.53
Rot. Bonds6

About [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate

[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 69298019) has the molecular formula C24H23F3N8O4 and a molecular weight of 544.49 g/mol. Its IUPAC name is [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID69298019
Molecular FormulaC24H23F3N8O4
Molecular Weight544.49 g/mol
Exact Mass544.18
IUPAC Name[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3COC(=O)C(F)(F)F)ncc(C(=O)N3CCC(N)C3)c21
InChIInChI=1S/C24H23F3N8O4/c1-2-35-19-15(22(36)34-8-7-13(28)10-34)9-30-16(17(19)31-21(35)18-20(29)33-39-32-18)14-6-4-3-5-12(14)11-38-23(37)24(25,26)27/h3-6,9,13H,2,7-8,10-11,28H2,1H3,(H2,29,33)
InChIKeyNYDVPECEQFSFJL-UHFFFAOYSA-N
XLogP2.53
TPSA168.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate (CID 69298019) is [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate is CCn1c(-c2nonc2N)nc2c(-c3ccccc3COC(=O)C(F)(F)F)ncc(C(=O)N3CCC(N)C3)c21.
What is the InChIKey of [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is NYDVPECEQFSFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O4/c1-2-35-19-15(22(36)34-8-7-13(28)10-34)9-30-16(17(19)31-21(35)18-20(29)33-39-32-18)14-6-4-3-5-12(14)11-38-23(37)24(25,26)27/h3-6,9,13H,2,7-8,10-11,28H2,1H3,(H2,29,33).
What are the key properties of [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate?
[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 544.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 69298019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).