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

C22H23FN4O2S — CID 90430393

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1
InChIInChI=1S/C22H23FN4O2S/c1-25-21(28)19-9-15(11-30-19)12-2-3-13(18(23)8-12)6-17(10-24)27-22(29)20-14-4-5-16(7-14)26-20/h2-3,8-9,11,14,16-17,20,26H,4-7H2,1H3,(H,25,28)(H,27,29)/t14-,16+,17-,20-/m0/s1
InChIKeyXLNGTIPWUNYKLV-FORWCCJISA-N
MW426.52 g/mol
LogP2.61
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430393) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-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-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430393
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1
InChIInChI=1S/C22H23FN4O2S/c1-25-21(28)19-9-15(11-30-19)12-2-3-13(18(23)8-12)6-17(10-24)27-22(29)20-14-4-5-16(7-14)26-20/h2-3,8-9,11,14,16-17,20,26H,4-7H2,1H3,(H,25,28)(H,27,29)/t14-,16+,17-,20-/m0/s1
InChIKeyXLNGTIPWUNYKLV-FORWCCJISA-N
XLogP2.61
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-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-[5-(methylcarbamoyl)thiophen-3-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-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430393) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-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-[5-(methylcarbamoyl)thiophen-3-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-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CNC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XLNGTIPWUNYKLV-FORWCCJISA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-25-21(28)19-9-15(11-30-19)12-2-3-13(18(23)8-12)6-17(10-24)27-22(29)20-14-4-5-16(7-14)26-20/h2-3,8-9,11,14,16-17,20,26H,4-7H2,1H3,(H,25,28)(H,27,29)/t14-,16+,17-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 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-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).