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

C15H28FN9O — CID 129134488

IUPAC2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1NCNC1C1CCNCC1NC(=O)C1C(N)NN2C=C(F)CNC12
InChIInChI=1S/C15H28FN9O/c1-24-13(20-7-21-24)9-2-3-18-5-10(9)22-15(26)11-12(17)23-25-6-8(16)4-19-14(11)25/h6,9-14,18-21,23H,2-5,7,17H2,1H3,(H,22,26)
InChIKeyZEZSUVNMJNZISK-UHFFFAOYSA-N
MW369.45 g/mol
LogP-3.13
Rot. Bonds3

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

2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129134488) has the molecular formula C15H28FN9O and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129134488
Molecular FormulaC15H28FN9O
Molecular Weight369.45 g/mol
Exact Mass369.24
IUPAC Name2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1NCNC1C1CCNCC1NC(=O)C1C(N)NN2C=C(F)CNC12
InChIInChI=1S/C15H28FN9O/c1-24-13(20-7-21-24)9-2-3-18-5-10(9)22-15(26)11-12(17)23-25-6-8(16)4-19-14(11)25/h6,9-14,18-21,23H,2-5,7,17H2,1H3,(H,22,26)
InChIKeyZEZSUVNMJNZISK-UHFFFAOYSA-N
XLogP-3.13
TPSA121.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.45
LogP ≤ 5-3.13
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-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129134488) is 2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1NCNC1C1CCNCC1NC(=O)C1C(N)NN2C=C(F)CNC12.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZEZSUVNMJNZISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FN9O/c1-24-13(20-7-21-24)9-2-3-18-5-10(9)22-15(26)11-12(17)23-25-6-8(16)4-19-14(11)25/h6,9-14,18-21,23H,2-5,7,17H2,1H3,(H,22,26).
What are the key properties of 2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 369.45 g/mol, XLogP of -3.13, 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-(2-methyl-1,2,4-triazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129134488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).