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

C19H28FN7O2 — CID 90212239

IUPAC2-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-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/C19H28FN7O2/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/h1,4,8,11-12,15-18,23,25H,2-3,5-7,9-10,21H2,(H,24,28)/t12?,15-,16?,17?,18?/m0/s1
InChIKeyMJNYWBLRMDVZFA-RLWVLWEKSA-N
MW405.48 g/mol
LogP-0.52
Rot. Bonds4

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

2-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90212239) has the molecular formula C19H28FN7O2 and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90212239
Molecular FormulaC19H28FN7O2
Molecular Weight405.48 g/mol
Exact Mass405.23
IUPAC Name2-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-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/C19H28FN7O2/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/h1,4,8,11-12,15-18,23,25H,2-3,5-7,9-10,21H2,(H,24,28)/t12?,15-,16?,17?,18?/m0/s1
InChIKeyMJNYWBLRMDVZFA-RLWVLWEKSA-N
XLogP-0.52
TPSA107.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90212239) is 2-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MJNYWBLRMDVZFA-RLWVLWEKSA-N. The full InChI is InChI=1S/C19H28FN7O2/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/h1,4,8,11-12,15-18,23,25H,2-3,5-7,9-10,21H2,(H,24,28)/t12?,15-,16?,17?,18?/m0/s1.
What are the key properties of 2-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 405.48 g/mol, XLogP of -0.52, 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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90212239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).