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

C19H34FN7O2 — CID 140643881

IUPAC2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H34FN7O2/c20-12-7-23-18-16(17(21)25-27(18)9-12)19(28)24-13-8-22-4-1-14(13)29-15-10-26-5-2-11(15)3-6-26/h11-18,22-23,25H,1-10,21H2,(H,24,28)/t12?,13?,14?,15-,16?,17?,18?/m1/s1
InChIKeyMVVSTBLQDKBGGT-NNJRVBKTSA-N
MW411.53 g/mol
LogP-2.07
Rot. Bonds4

About 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[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-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643881) has the molecular formula C19H34FN7O2 and a molecular weight of 411.53 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-1,2,3,3a,4,5,6,7-octahydropyrazolo[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-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643881
Molecular FormulaC19H34FN7O2
Molecular Weight411.53 g/mol
Exact Mass411.28
IUPAC Name2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H34FN7O2/c20-12-7-23-18-16(17(21)25-27(18)9-12)19(28)24-13-8-22-4-1-14(13)29-15-10-26-5-2-11(15)3-6-26/h11-18,22-23,25H,1-10,21H2,(H,24,28)/t12?,13?,14?,15-,16?,17?,18?/m1/s1
InChIKeyMVVSTBLQDKBGGT-NNJRVBKTSA-N
XLogP-2.07
TPSA106.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1,2,3,3a,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-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]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-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643881) is 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]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-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]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-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]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)NC1CNCCC1O[C@@H]1CN2CCC1CC2.
What is the InChIKey of 2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MVVSTBLQDKBGGT-NNJRVBKTSA-N. The full InChI is InChI=1S/C19H34FN7O2/c20-12-7-23-18-16(17(21)25-27(18)9-12)19(28)24-13-8-22-4-1-14(13)29-15-10-26-5-2-11(15)3-6-26/h11-18,22-23,25H,1-10,21H2,(H,24,28)/t12?,13?,14?,15-,16?,17?,18?/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-1,2,3,3a,4,5,6,7-octahydropyrazolo[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-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of -2.07, 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-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]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 140643881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).