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

C19H20FN5O — CID 90430716

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cccn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H20FN5O/c20-17-10-16(25-7-1-6-22-25)5-3-12(17)8-15(11-21)24-19(26)18-13-2-4-14(9-13)23-18/h1,3,5-7,10,13-15,18,23H,2,4,8-9H2,(H,24,26)/t13-,14+,15-,18-/m0/s1
InChIKeyYFJMUZCPWDVHKP-KRXQYRFLSA-N
MW353.40 g/mol
LogP1.70
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430716) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-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-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430716
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cccn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H20FN5O/c20-17-10-16(25-7-1-6-22-25)5-3-12(17)8-15(11-21)24-19(26)18-13-2-4-14(9-13)23-18/h1,3,5-7,10,13-15,18,23H,2,4,8-9H2,(H,24,26)/t13-,14+,15-,18-/m0/s1
InChIKeyYFJMUZCPWDVHKP-KRXQYRFLSA-N
XLogP1.70
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-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-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430716) is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-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-pyrazol-1-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-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-n2cccn2)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-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is YFJMUZCPWDVHKP-KRXQYRFLSA-N. The full InChI is InChI=1S/C19H20FN5O/c20-17-10-16(25-7-1-6-22-25)5-3-12(17)8-15(11-21)24-19(26)18-13-2-4-14(9-13)23-18/h1,3,5-7,10,13-15,18,23H,2,4,8-9H2,(H,24,26)/t13-,14+,15-,18-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).