(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C19H20FN5O — CID 90430751

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccn[nH]2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H20FN5O/c20-16-9-12(17-5-6-22-25-17)2-1-11(16)7-15(10-21)24-19(26)18-13-3-4-14(8-13)23-18/h1-2,5-6,9,13-15,18,23H,3-4,7-8H2,(H,22,25)(H,24,26)/t13-,14+,15-,18-/m0/s1
InChIKeyGDJIOCOQWHIURS-KRXQYRFLSA-N
MW353.40 g/mol
LogP1.91
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430751) 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-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430751
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccn[nH]2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H20FN5O/c20-16-9-12(17-5-6-22-25-17)2-1-11(16)7-15(10-21)24-19(26)18-13-3-4-14(8-13)23-18/h1-2,5-6,9,13-15,18,23H,3-4,7-8H2,(H,22,25)(H,24,26)/t13-,14+,15-,18-/m0/s1
InChIKeyGDJIOCOQWHIURS-KRXQYRFLSA-N
XLogP1.91
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]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-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430751) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]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-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccn[nH]2)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-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is GDJIOCOQWHIURS-KRXQYRFLSA-N. The full InChI is InChI=1S/C19H20FN5O/c20-16-9-12(17-5-6-22-25-17)2-1-11(16)7-15(10-21)24-19(26)18-13-3-4-14(8-13)23-18/h1-2,5-6,9,13-15,18,23H,3-4,7-8H2,(H,22,25)(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-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).