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

C22H38F2N8O4S — CID 140643768

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)C1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)C1
InChIInChI=1S/C22H38F2N8O4S/c1-37(35,36)14-10-31(11-14)22(34)12-2-4-30(5-3-12)18-15(24)7-26-8-16(18)28-21(33)17-19(25)29-32-9-13(23)6-27-20(17)32/h12-20,26-27,29H,2-11,25H2,1H3,(H,28,33)
InChIKeyAGSSIBYRAWREKW-UHFFFAOYSA-N
MW548.66 g/mol
LogP-3.26
Rot. Bonds5

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-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-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643768) has the molecular formula C22H38F2N8O4S and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-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-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643768
Molecular FormulaC22H38F2N8O4S
Molecular Weight548.66 g/mol
Exact Mass548.27
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)C1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)C1
InChIInChI=1S/C22H38F2N8O4S/c1-37(35,36)14-10-31(11-14)22(34)12-2-4-30(5-3-12)18-15(24)7-26-8-16(18)28-21(33)17-19(25)29-32-9-13(23)6-27-20(17)32/h12-20,26-27,29H,2-11,25H2,1H3,(H,28,33)
InChIKeyAGSSIBYRAWREKW-UHFFFAOYSA-N
XLogP-3.26
TPSA152.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644191
2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643831
2-amino-6-fluoro-N-(5-fluoro-4-piperidin-1-ylpiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643744
2-amino-N-[4-[4-(4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644052
N-[4-(4-acetylpiperazin-1-yl)-5-fluoropiperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643814
2-amino-N-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140800766
2-amino-6-fluoro-N-[5-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643746
2-amino-6-fluoro-N-[4-(4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643838
2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644146
2-amino-6-fluoro-N-[4-(3-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644133
2-amino-6-fluoro-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643788
2-amino-6-fluoro-N-(4-piperidin-1-ylpiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643738

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-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-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643768) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-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-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-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-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)C1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)C1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AGSSIBYRAWREKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2N8O4S/c1-37(35,36)14-10-31(11-14)22(34)12-2-4-30(5-3-12)18-15(24)7-26-8-16(18)28-21(33)17-19(25)29-32-9-13(23)6-27-20(17)32/h12-20,26-27,29H,2-11,25H2,1H3,(H,28,33).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-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-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-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 548.66 g/mol, XLogP of -3.26, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-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 140643768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).