(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H21FN6O — CID 90430249

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cnn3cccnc23)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H21FN6O/c23-19-10-13(18-12-26-29-7-1-6-25-21(18)29)2-3-14(19)8-17(11-24)28-22(30)20-15-4-5-16(9-15)27-20/h1-3,6-7,10,12,15-17,20,27H,4-5,8-9H2,(H,28,30)/t15-,16+,17-,20-/m0/s1
InChIKeyUAJICJMQOYRRAS-CLWJZODNSA-N
MW404.45 g/mol
LogP2.23
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430249) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430249
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cnn3cccnc23)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H21FN6O/c23-19-10-13(18-12-26-29-7-1-6-25-21(18)29)2-3-14(19)8-17(11-24)28-22(30)20-15-4-5-16(9-15)27-20/h1-3,6-7,10,12,15-17,20,27H,4-5,8-9H2,(H,28,30)/t15-,16+,17-,20-/m0/s1
InChIKeyUAJICJMQOYRRAS-CLWJZODNSA-N
XLogP2.23
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430249) is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2cnn3cccnc23)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is UAJICJMQOYRRAS-CLWJZODNSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-19-10-13(18-12-26-29-7-1-6-25-21(18)29)2-3-14(19)8-17(11-24)28-22(30)20-15-4-5-16(9-15)27-20/h1-3,6-7,10,12,15-17,20,27H,4-5,8-9H2,(H,28,30)/t15-,16+,17-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).