5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one

C17H19N7O2 — CID 139208707

IUPAC5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3cccnc23)C1
InChIInChI=1S/C17H19N7O2/c1-2-13(25)24-7-5-11(9-24)19-16-14-10(4-3-6-18-14)8-12(20-16)15-21-17(26)23-22-15/h2-4,6,8,11,15,22H,1,5,7,9H2,(H,19,20)(H2,21,23,26)/t11-,15?/m0/s1
InChIKeyFDHUJLGPJOKPPZ-VPHXOMNUSA-N
MW353.39 g/mol
LogP0.64
Rot. Bonds4

About 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one

5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one (PubChem CID 139208707) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one
PubChem CID139208707
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3cccnc23)C1
InChIInChI=1S/C17H19N7O2/c1-2-13(25)24-7-5-11(9-24)19-16-14-10(4-3-6-18-14)8-12(20-16)15-21-17(26)23-22-15/h2-4,6,8,11,15,22H,1,5,7,9H2,(H,19,20)(H2,21,23,26)/t11-,15?/m0/s1
InChIKeyFDHUJLGPJOKPPZ-VPHXOMNUSA-N
XLogP0.64
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one (CID 139208707) is 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one is C=CC(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3cccnc23)C1.
What is the InChIKey of 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one?
The InChIKey is FDHUJLGPJOKPPZ-VPHXOMNUSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-2-13(25)24-7-5-11(9-24)19-16-14-10(4-3-6-18-14)8-12(20-16)15-21-17(26)23-22-15/h2-4,6,8,11,15,22H,1,5,7,9H2,(H,19,20)(H2,21,23,26)/t11-,15?/m0/s1.
What are the key properties of 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one?
5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one has a molecular weight of 353.39 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 139208707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).