(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H32FN7O — CID 90440139

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90440139) has the molecular formula C24H32FN7O and a molecular weight of 453.57 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 90440139
• Molecular Formula: C24H32FN7O
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.27
• IUPAC Name: (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CCN(CC)CCc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1
• InChI: InChI=1S/C24H32FN7O/c1-3-31(4-2)10-9-19-15-32(30-29-19)21-8-6-16(22(25)13-21)11-20(14-26)28-24(33)23-17-5-7-18(12-17)27-23/h6,8,13,15,17-18,20,23,27H,3-5,7,9-12H2,1-2H3,(H,28,33)/t17-,18+,20-,23-/m0/s1
• InChIKey: AYMHCJGWSUQQPM-KQZHTCIUSA-N
• XLogP: 1.98
• TPSA: 98.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90440139) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCN(CC)CCc1cn(-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)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is AYMHCJGWSUQQPM-KQZHTCIUSA-N. The full InChI is InChI=1S/C24H32FN7O/c1-3-31(4-2)10-9-19-15-32(30-29-19)21-8-6-16(22(25)13-21)11-20(14-26)28-24(33)23-17-5-7-18(12-17)27-23/h6,8,13,15,17-18,20,23,27H,3-5,7,9-12H2,1-2H3,(H,28,33)/t17-,18+,20-,23-/m0/s1.

What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 1.98, 10 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)-1-cyano-2-[4-[4-[2-(diethylamino)ethyl]triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90440139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).