(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H32FN7O — CID 118014345

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118014345) has the molecular formula C25H32FN7O and a molecular weight of 465.58 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-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-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 118014345
• Molecular Formula: C25H32FN7O
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.27
• IUPAC Name: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-n2cc(CCN3CCCCC3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
• InChI: InChI=1S/C25H32FN7O/c26-23-14-22(33-16-20(30-31-33)8-11-32-9-2-1-3-10-32)7-5-17(23)12-21(15-27)29-25(34)24-18-4-6-19(13-18)28-24/h5,7,14,16,18-19,21,24,28H,1-4,6,8-13H2,(H,29,34)/t18-,19+,21-,24-/m0/s1
• InChIKey: RLXKPQAROMOOLL-ORVPSHMPSA-N
• XLogP: 2.13
• TPSA: 98.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	2.13
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-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-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-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118014345) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-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-[4-(2-piperidin-1-ylethyl)triazol-1-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-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-n2cc(CCN3CCCCC3)nn2)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-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is RLXKPQAROMOOLL-ORVPSHMPSA-N. The full InChI is InChI=1S/C25H32FN7O/c26-23-14-22(33-16-20(30-31-33)8-11-32-9-2-1-3-10-32)7-5-17(23)12-21(15-27)29-25(34)24-18-4-6-19(13-18)28-24/h5,7,14,16,18-19,21,24,28H,1-4,6,8-13H2,(H,29,34)/t18-,19+,21-,24-/m0/s1.

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 2.13, 8 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-[2-fluoro-4-[4-(2-piperidin-1-ylethyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118014345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).