[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone

C17H17FN6O2 — CID 126678868

IUPAC[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESNc1cc(OCc2cc(C(=O)N3CCCC3)ccc2F)c2n[nH]nc2n1
InChIInChI=1S/C17H17FN6O2/c18-12-4-3-10(17(25)24-5-1-2-6-24)7-11(12)9-26-13-8-14(19)20-16-15(13)21-23-22-16/h3-4,7-8H,1-2,5-6,9H2,(H3,19,20,21,22,23)
InChIKeyQVNKACPHUDHYDT-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.89
Rot. Bonds4

About [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone

[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 126678868) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID126678868
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Name[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESNc1cc(OCc2cc(C(=O)N3CCCC3)ccc2F)c2n[nH]nc2n1
InChIInChI=1S/C17H17FN6O2/c18-12-4-3-10(17(25)24-5-1-2-6-24)7-11(12)9-26-13-8-14(19)20-16-15(13)21-23-22-16/h3-4,7-8H,1-2,5-6,9H2,(H3,19,20,21,22,23)
InChIKeyQVNKACPHUDHYDT-UHFFFAOYSA-N
XLogP1.89
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone (CID 126678868) is [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone is Nc1cc(OCc2cc(C(=O)N3CCCC3)ccc2F)c2n[nH]nc2n1.
What is the InChIKey of [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is QVNKACPHUDHYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2/c18-12-4-3-10(17(25)24-5-1-2-6-24)7-11(12)9-26-13-8-14(19)20-16-15(13)21-23-22-16/h3-4,7-8H,1-2,5-6,9H2,(H3,19,20,21,22,23).
What are the key properties of [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 356.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 126678868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).