(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H21FN6O2 — CID 90430807

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1
InChIInChI=1S/C20H21FN6O2/c1-11(28)18-10-27(26-25-18)16-5-3-12(17(21)8-16)6-15(9-22)24-20(29)19-13-2-4-14(7-13)23-19/h3,5,8,10,13-15,19,23H,2,4,6-7H2,1H3,(H,24,29)/t13-,14+,15-,19-/m0/s1
InChIKeyJCEDMPSWCYIJPG-YGTYGHESSA-N
MW396.43 g/mol
LogP1.30
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430807) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430807
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1
InChIInChI=1S/C20H21FN6O2/c1-11(28)18-10-27(26-25-18)16-5-3-12(17(21)8-16)6-15(9-22)24-20(29)19-13-2-4-14(7-13)23-19/h3,5,8,10,13-15,19,23H,2,4,6-7H2,1H3,(H,24,29)/t13-,14+,15-,19-/m0/s1
InChIKeyJCEDMPSWCYIJPG-YGTYGHESSA-N
XLogP1.30
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430807) is (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is JCEDMPSWCYIJPG-YGTYGHESSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-11(28)18-10-27(26-25-18)16-5-3-12(17(21)8-16)6-15(9-22)24-20(29)19-13-2-4-14(7-13)23-19/h3,5,8,10,13-15,19,23H,2,4,6-7H2,1H3,(H,24,29)/t13-,14+,15-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).