(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H23N7O2 — CID 89471810

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471810) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)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-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 89471810
• Molecular Formula: C23H23N7O2
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.19
• IUPAC Name: (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-n2cc(-c3ccc(=O)[nH]c3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
• InChI: InChI=1S/C23H23N7O2/c24-11-18(27-23(32)22-15-3-5-17(10-15)26-22)9-14-1-6-19(7-2-14)30-13-20(28-29-30)16-4-8-21(31)25-12-16/h1-2,4,6-8,12-13,15,17-18,22,26H,3,5,9-10H2,(H,25,31)(H,27,32)/t15-,17+,18-,22-/m0/s1
• InChIKey: UUBPBKLYWYAGRG-PBWVOLNLSA-N
• XLogP: 1.31
• TPSA: 128.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)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-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471810) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)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-[4-[4-(6-oxo-1H-pyridin-3-yl)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-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-n2cc(-c3ccc(=O)[nH]c3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.

What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is UUBPBKLYWYAGRG-PBWVOLNLSA-N. The full InChI is InChI=1S/C23H23N7O2/c24-11-18(27-23(32)22-15-3-5-17(10-15)26-22)9-14-1-6-19(7-2-14)30-13-20(28-29-30)16-4-8-21(31)25-12-16/h1-2,4,6-8,12-13,15,17-18,22,26H,3,5,9-10H2,(H,25,31)(H,27,32)/t15-,17+,18-,22-/m0/s1.

What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 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-(6-oxo-1H-pyridin-3-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).