[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C25H23F3N8O4S — CID 44528645

IUPAC[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cc4ccccc4s3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N8O2S.C2HF3O2/c1-2-31-20-14(23(32)30-8-7-13(24)11-30)10-26-17(16-9-12-5-3-4-6-15(12)34-16)18(20)27-22(31)19-21(25)29-33-28-19;3-2(4,5)1(6)7/h3-6,9-10,13H,2,7-8,11,24H2,1H3,(H2,25,29);(H,6,7)
InChIKeyVIROWQRBPUXUIF-UHFFFAOYSA-N
MW588.57 g/mol
LogP3.77
Rot. Bonds4

About [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 44528645) has the molecular formula C25H23F3N8O4S and a molecular weight of 588.57 g/mol. Its IUPAC name is [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID44528645
Molecular FormulaC25H23F3N8O4S
Molecular Weight588.57 g/mol
Exact Mass588.15
IUPAC Name[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cc4ccccc4s3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N8O2S.C2HF3O2/c1-2-31-20-14(23(32)30-8-7-13(24)11-30)10-26-17(16-9-12-5-3-4-6-15(12)34-16)18(20)27-22(31)19-21(25)29-33-28-19;3-2(4,5)1(6)7/h3-6,9-10,13H,2,7-8,11,24H2,1H3,(H2,25,29);(H,6,7)
InChIKeyVIROWQRBPUXUIF-UHFFFAOYSA-N
XLogP3.77
TPSA179.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 44528645) is [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cc4ccccc4s3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VIROWQRBPUXUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S.C2HF3O2/c1-2-31-20-14(23(32)30-8-7-13(24)11-30)10-26-17(16-9-12-5-3-4-6-15(12)34-16)18(20)27-22(31)19-21(25)29-33-28-19;3-2(4,5)1(6)7/h3-6,9-10,13H,2,7-8,11,24H2,1H3,(H2,25,29);(H,6,7).
What are the key properties of [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 588.57 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-benzothiophen-2-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).