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

C15H30FN9O — CID 134339808

IUPAC2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1NCNN1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C15H30FN9O/c1-8-20-7-21-25(8)11-2-3-18-5-10(11)22-15(26)12-13(17)23-24-6-9(16)4-19-14(12)24/h8-14,18-21,23H,2-7,17H2,1H3,(H,22,26)
InChIKeyBRJCAOVOXJAHIZ-UHFFFAOYSA-N
MW371.47 g/mol
LogP-3.46
Rot. Bonds3

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

2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134339808) has the molecular formula C15H30FN9O and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-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-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134339808
Molecular FormulaC15H30FN9O
Molecular Weight371.47 g/mol
Exact Mass371.26
IUPAC Name2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1NCNN1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C15H30FN9O/c1-8-20-7-21-25(8)11-2-3-18-5-10(11)22-15(26)12-13(17)23-24-6-9(16)4-19-14(12)24/h8-14,18-21,23H,2-7,17H2,1H3,(H,22,26)
InChIKeyBRJCAOVOXJAHIZ-UHFFFAOYSA-N
XLogP-3.46
TPSA121.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 5-3.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-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-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134339808) is 2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-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-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-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-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1NCNN1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BRJCAOVOXJAHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30FN9O/c1-8-20-7-21-25(8)11-2-3-18-5-10(11)22-15(26)12-13(17)23-24-6-9(16)4-19-14(12)24/h8-14,18-21,23H,2-7,17H2,1H3,(H,22,26).
What are the key properties of 2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 371.47 g/mol, XLogP of -3.46, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134339808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).