(2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C15H18N8O — CID 129344930

IUPAC(2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CC[C@H](Nc2ccc3nccn3n2)C1)n1cncn1
InChIInChI=1S/C15H18N8O/c1-11(23-10-16-9-18-23)15(24)21-6-4-12(8-21)19-13-2-3-14-17-5-7-22(14)20-13/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyZBEFXHXXXADWNJ-NEPJUHHUSA-N
MW326.36 g/mol
LogP0.59
Rot. Bonds4

About (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 129344930) has the molecular formula C15H18N8O and a molecular weight of 326.36 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID129344930
Molecular FormulaC15H18N8O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name(2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CC[C@H](Nc2ccc3nccn3n2)C1)n1cncn1
InChIInChI=1S/C15H18N8O/c1-11(23-10-16-9-18-23)15(24)21-6-4-12(8-21)19-13-2-3-14-17-5-7-22(14)20-13/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyZBEFXHXXXADWNJ-NEPJUHHUSA-N
XLogP0.59
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 129344930) is (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is C[C@H](C(=O)N1CC[C@H](Nc2ccc3nccn3n2)C1)n1cncn1.
What is the InChIKey of (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is ZBEFXHXXXADWNJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18N8O/c1-11(23-10-16-9-18-23)15(24)21-6-4-12(8-21)19-13-2-3-14-17-5-7-22(14)20-13/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 326.36 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 129344930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).