2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C13H25FN6O2 — CID 129134618

IUPAC2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C13H25FN6O2/c1-22-9-2-3-16-5-8(9)18-13(21)10-11(15)19-20-6-7(14)4-17-12(10)20/h7-12,16-17,19H,2-6,15H2,1H3,(H,18,21)
InChIKeyXRPMMXXNQJVDKF-UHFFFAOYSA-N
MW316.38 g/mol
LogP-2.53
Rot. Bonds3

About 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129134618) has the molecular formula C13H25FN6O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129134618
Molecular FormulaC13H25FN6O2
Molecular Weight316.38 g/mol
Exact Mass316.20
IUPAC Name2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C13H25FN6O2/c1-22-9-2-3-16-5-8(9)18-13(21)10-11(15)19-20-6-7(14)4-17-12(10)20/h7-12,16-17,19H,2-6,15H2,1H3,(H,18,21)
InChIKeyXRPMMXXNQJVDKF-UHFFFAOYSA-N
XLogP-2.53
TPSA103.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-2.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129134618) is 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COC1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12.
What is the InChIKey of 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XRPMMXXNQJVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN6O2/c1-22-9-2-3-16-5-8(9)18-13(21)10-11(15)19-20-6-7(14)4-17-12(10)20/h7-12,16-17,19H,2-6,15H2,1H3,(H,18,21).
What are the key properties of 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 316.38 g/mol, XLogP of -2.53, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(4-methoxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129134618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).