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

C17H32F2N8O — CID 134577852

IUPAC2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(F)C(C2CNCN2C)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1
InChIInChI=1S/C17H32F2N8O/c1-25-6-10(19)13(12-4-21-8-26(12)2)11(7-25)23-17(28)14-15(20)24-27-5-9(18)3-22-16(14)27/h9-16,21-22,24H,3-8,20H2,1-2H3,(H,23,28)
InChIKeyRYJWFEZOOCNUPH-UHFFFAOYSA-N
MW402.49 g/mol
LogP-2.78
Rot. Bonds3

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

2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134577852) has the molecular formula C17H32F2N8O and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-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-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134577852
Molecular FormulaC17H32F2N8O
Molecular Weight402.49 g/mol
Exact Mass402.27
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(F)C(C2CNCN2C)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1
InChIInChI=1S/C17H32F2N8O/c1-25-6-10(19)13(12-4-21-8-26(12)2)11(7-25)23-17(28)14-15(20)24-27-5-9(18)3-22-16(14)27/h9-16,21-22,24H,3-8,20H2,1-2H3,(H,23,28)
InChIKeyRYJWFEZOOCNUPH-UHFFFAOYSA-N
XLogP-2.78
TPSA100.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 5-2.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-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-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134577852) is 2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-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-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-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-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC(F)C(C2CNCN2C)C(NC(=O)C2C(N)NN3CC(F)CNC23)C1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RYJWFEZOOCNUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F2N8O/c1-25-6-10(19)13(12-4-21-8-26(12)2)11(7-25)23-17(28)14-15(20)24-27-5-9(18)3-22-16(14)27/h9-16,21-22,24H,3-8,20H2,1-2H3,(H,23,28).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 402.49 g/mol, XLogP of -2.78, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134577852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).