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

C26H44F2N8O3 — CID 140643900

IUPAC2-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
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCN(C3COC3)CC2)CC1F
InChIInChI=1S/C26H44F2N8O3/c27-16-10-31-24-22(23(29)33-36(24)12-16)25(37)32-21-11-30-4-3-19(21)18-2-1-15(9-20(18)28)26(38)35-7-5-34(6-8-35)17-13-39-14-17/h15-24,30-31,33H,1-14,29H2,(H,32,37)
InChIKeyGGSMSPYAVKOWLX-UHFFFAOYSA-N
MW554.69 g/mol
LogP-1.63
Rot. Bonds5

About 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

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 (PubChem CID 140643900) has the molecular formula C26H44F2N8O3 and a molecular weight of 554.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID140643900
Molecular FormulaC26H44F2N8O3
Molecular Weight554.69 g/mol
Exact Mass554.35
IUPAC Name2-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
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCN(C3COC3)CC2)CC1F
InChIInChI=1S/C26H44F2N8O3/c27-16-10-31-24-22(23(29)33-36(24)12-16)25(37)32-21-11-30-4-3-19(21)18-2-1-15(9-20(18)28)26(38)35-7-5-34(6-8-35)17-13-39-14-17/h15-24,30-31,33H,1-14,29H2,(H,32,37)
InChIKeyGGSMSPYAVKOWLX-UHFFFAOYSA-N
XLogP-1.63
TPSA127.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123449670
2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138645685
2-amino-6-fluoro-N-[5-fluoro-4-[4-(oxetan-3-ylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643733
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-[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
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-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643790
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-6-fluoro-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643821
2-amino-6-fluoro-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643835
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-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCN(C3COC3)CC2)CC1F.
What is the InChIKey of 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?
The InChIKey is GGSMSPYAVKOWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F2N8O3/c27-16-10-31-24-22(23(29)33-36(24)12-16)25(37)32-21-11-30-4-3-19(21)18-2-1-15(9-20(18)28)26(38)35-7-5-34(6-8-35)17-13-39-14-17/h15-24,30-31,33H,1-14,29H2,(H,32,37).
What are the key properties of 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?
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 has a molecular weight of 554.69 g/mol, XLogP of -1.63, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140643900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).