[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone

C21H21FN8O3 — CID 11293926

IUPAC[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
SMILESCCn1c(-c2nonc2N)nc2cnc(Oc3ccc(F)cc3)c(C(=O)N3CC[C@H](N)C3)c21
InChIInChI=1S/C21H21FN8O3/c1-2-30-17-14(26-19(30)16-18(24)28-33-27-16)9-25-20(32-13-5-3-11(22)4-6-13)15(17)21(31)29-8-7-12(23)10-29/h3-6,9,12H,2,7-8,10,23H2,1H3,(H2,24,28)/t12-/m0/s1
InChIKeyVCIKDBGNBSUKRG-LBPRGKRZSA-N
MW452.45 g/mol
LogP2.19
Rot. Bonds5

About [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone

[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone (PubChem CID 11293926) has the molecular formula C21H21FN8O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
PubChem CID11293926
Molecular FormulaC21H21FN8O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
SMILESCCn1c(-c2nonc2N)nc2cnc(Oc3ccc(F)cc3)c(C(=O)N3CC[C@H](N)C3)c21
InChIInChI=1S/C21H21FN8O3/c1-2-30-17-14(26-19(30)16-18(24)28-33-27-16)9-25-20(32-13-5-3-11(22)4-6-13)15(17)21(31)29-8-7-12(23)10-29/h3-6,9,12H,2,7-8,10,23H2,1H3,(H2,24,28)/t12-/m0/s1
InChIKeyVCIKDBGNBSUKRG-LBPRGKRZSA-N
XLogP2.19
TPSA151.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone (CID 11293926) is [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone is CCn1c(-c2nonc2N)nc2cnc(Oc3ccc(F)cc3)c(C(=O)N3CC[C@H](N)C3)c21.
What is the InChIKey of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
The InChIKey is VCIKDBGNBSUKRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21FN8O3/c1-2-30-17-14(26-19(30)16-18(24)28-33-27-16)9-25-20(32-13-5-3-11(22)4-6-13)15(17)21(31)29-8-7-12(23)10-29/h3-6,9,12H,2,7-8,10,23H2,1H3,(H2,24,28)/t12-/m0/s1.
What are the key properties of [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone has a molecular weight of 452.45 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-7-yl]-[(3S)-3-aminopyrrolidin-1-yl]methanone is sourced from PubChem (CID 11293926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).