2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H44F2N8O2 — CID 140643754

IUPAC2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCN3CCC2CC3)CC1F
InChIInChI=1S/C26H44F2N8O2/c27-16-12-31-24-22(23(29)33-36(24)14-16)25(37)32-21-13-30-6-3-19(21)18-2-1-15(11-20(18)28)26(38)35-10-9-34-7-4-17(35)5-8-34/h15-24,30-31,33H,1-14,29H2,(H,32,37)
InChIKeyKNRHRCOXTUUSCZ-UHFFFAOYSA-N
MW538.69 g/mol
LogP-0.87
Rot. Bonds4

About 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643754) has the molecular formula C26H44F2N8O2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643754
Molecular FormulaC26H44F2N8O2
Molecular Weight538.69 g/mol
Exact Mass538.36
IUPAC Name2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCN3CCC2CC3)CC1F
InChIInChI=1S/C26H44F2N8O2/c27-16-12-31-24-22(23(29)33-36(24)14-16)25(37)32-21-13-30-6-3-19(21)18-2-1-15(11-20(18)28)26(38)35-10-9-34-7-4-17(35)5-8-34/h15-24,30-31,33H,1-14,29H2,(H,32,37)
InChIKeyKNRHRCOXTUUSCZ-UHFFFAOYSA-N
XLogP-0.87
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-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-6-fluoro-N-[4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133549
2-amino-6-fluoro-N-[1-methyl-4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134771
2-amino-6-fluoro-N-[4-(1-methyl-6-oxopiperidin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130279898
2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]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 138645679
2-amino-6-fluoro-N-[4-[2-methyl-4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643737
2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643764
2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643797
2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-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 140643818
2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643853
2-amino-6-fluoro-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643873
2-amino-6-fluoro-N-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazine-1-carbonyl]cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643900
2-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)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 140643986

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643754) is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCN3CCC2CC3)CC1F.
What is the InChIKey of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KNRHRCOXTUUSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F2N8O2/c27-16-12-31-24-22(23(29)33-36(24)14-16)25(37)32-21-13-30-6-3-19(21)18-2-1-15(11-20(18)28)26(38)35-10-9-34-7-4-17(35)5-8-34/h15-24,30-31,33H,1-14,29H2,(H,32,37).
What are the key properties of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 538.69 g/mol, XLogP of -0.87, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).