2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H36FN7O2 — CID 134577722

IUPAC2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1C(N)C(C(=O)NC2CNCCC2O[C@@H]2CN3CCC2CC3)C2NCC(F)CN21
InChIInChI=1S/C20H36FN7O2/c1-26-18(22)17(19-24-8-13(21)10-28(19)26)20(29)25-14-9-23-5-2-15(14)30-16-11-27-6-3-12(16)4-7-27/h12-19,23-24H,2-11,22H2,1H3,(H,25,29)/t13?,14?,15?,16-,17?,18?,19?/m1/s1
InChIKeyGBICQWLVXLRICO-LRAOTIHZSA-N
MW425.55 g/mol
LogP-1.73
Rot. Bonds4

About 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134577722) has the molecular formula C20H36FN7O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134577722
Molecular FormulaC20H36FN7O2
Molecular Weight425.55 g/mol
Exact Mass425.29
IUPAC Name2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1C(N)C(C(=O)NC2CNCCC2O[C@@H]2CN3CCC2CC3)C2NCC(F)CN21
InChIInChI=1S/C20H36FN7O2/c1-26-18(22)17(19-24-8-13(21)10-28(19)26)20(29)25-14-9-23-5-2-15(14)30-16-11-27-6-3-12(16)4-7-27/h12-19,23-24H,2-11,22H2,1H3,(H,25,29)/t13?,14?,15?,16-,17?,18?,19?/m1/s1
InChIKeyGBICQWLVXLRICO-LRAOTIHZSA-N
XLogP-1.73
TPSA98.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134577722) is 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1C(N)C(C(=O)NC2CNCCC2O[C@@H]2CN3CCC2CC3)C2NCC(F)CN21.
What is the InChIKey of 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GBICQWLVXLRICO-LRAOTIHZSA-N. The full InChI is InChI=1S/C20H36FN7O2/c1-26-18(22)17(19-24-8-13(21)10-28(19)26)20(29)25-14-9-23-5-2-15(14)30-16-11-27-6-3-12(16)4-7-27/h12-19,23-24H,2-11,22H2,1H3,(H,25,29)/t13?,14?,15?,16-,17?,18?,19?/m1/s1.
What are the key properties of 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of -1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1-methyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134577722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).