2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H22FN7O2 — CID 90448319

IUPAC2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2ccc(CF)nc2c1C(=O)Nc1cnccc1OC1CN2CCC1CC2
InChIInChI=1S/C20H22FN7O2/c21-9-13-4-8-28-19(24-13)17(18(22)26-28)20(29)25-14-10-23-5-1-15(14)30-16-11-27-6-2-12(16)3-7-27/h1,4-5,8,10,12,16H,2-3,6-7,9,11H2,(H2,22,26)(H,25,29)
InChIKeyMHWPVZJEWFPFQP-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.90
Rot. Bonds5

About 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90448319) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90448319
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2ccc(CF)nc2c1C(=O)Nc1cnccc1OC1CN2CCC1CC2
InChIInChI=1S/C20H22FN7O2/c21-9-13-4-8-28-19(24-13)17(18(22)26-28)20(29)25-14-10-23-5-1-15(14)30-16-11-27-6-2-12(16)3-7-27/h1,4-5,8,10,12,16H,2-3,6-7,9,11H2,(H2,22,26)(H,25,29)
InChIKeyMHWPVZJEWFPFQP-UHFFFAOYSA-N
XLogP1.90
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90448319) is 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2ccc(CF)nc2c1C(=O)Nc1cnccc1OC1CN2CCC1CC2.
What is the InChIKey of 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MHWPVZJEWFPFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c21-9-13-4-8-28-19(24-13)17(18(22)26-28)20(29)25-14-10-23-5-1-15(14)30-16-11-27-6-2-12(16)3-7-27/h1,4-5,8,10,12,16H,2-3,6-7,9,11H2,(H2,22,26)(H,25,29).
What are the key properties of 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90448319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).