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

C20H36FN7O3 — CID 140643745

IUPAC2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1O[C@H]1CCCN(C2COC2)C1
InChIInChI=1S/C20H36FN7O3/c21-12-6-24-19-17(18(22)26-28(19)8-12)20(29)25-15-7-23-4-3-16(15)31-14-2-1-5-27(9-14)13-10-30-11-13/h12-19,23-24,26H,1-11,22H2,(H,25,29)/t12?,14-,15?,16?,17?,18?,19?/m0/s1
InChIKeyVMNSACZYQZFMFK-WFENZIAHSA-N
MW441.55 g/mol
LogP-2.30
Rot. Bonds5

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

2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643745) has the molecular formula C20H36FN7O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-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-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643745
Molecular FormulaC20H36FN7O3
Molecular Weight441.55 g/mol
Exact Mass441.29
IUPAC Name2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1O[C@H]1CCCN(C2COC2)C1
InChIInChI=1S/C20H36FN7O3/c21-12-6-24-19-17(18(22)26-28(19)8-12)20(29)25-15-7-23-4-3-16(15)31-14-2-1-5-27(9-14)13-10-30-11-13/h12-19,23-24,26H,1-11,22H2,(H,25,29)/t12?,14-,15?,16?,17?,18?,19?/m0/s1
InChIKeyVMNSACZYQZFMFK-WFENZIAHSA-N
XLogP-2.30
TPSA116.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-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-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643745) is 2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-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-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-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-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1O[C@H]1CCCN(C2COC2)C1.
What is the InChIKey of 2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VMNSACZYQZFMFK-WFENZIAHSA-N. The full InChI is InChI=1S/C20H36FN7O3/c21-12-6-24-19-17(18(22)26-28(19)8-12)20(29)25-15-7-23-4-3-16(15)31-14-2-1-5-27(9-14)13-10-30-11-13/h12-19,23-24,26H,1-11,22H2,(H,25,29)/t12?,14-,15?,16?,17?,18?,19?/m0/s1.
What are the key properties of 2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of -2.30, 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-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).