N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide

C21H18F2N6O2 — CID 164930573

About N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide (PubChem CID 164930573) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
• PubChem CID: 164930573
• Molecular Formula: C21H18F2N6O2
• Molecular Weight: 424.41 g/mol
• Exact Mass: 424.15
• IUPAC Name: N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
• SMILES: C[C@H](NC(=O)c1cc(OC(F)F)cc(C2CC2)c1)c1ncnn1-c1ccc(C#N)cn1
• InChI: InChI=1S/C21H18F2N6O2/c1-12(19-26-11-27-29(19)18-5-2-13(9-24)10-25-18)28-20(30)16-6-15(14-3-4-14)7-17(8-16)31-21(22)23/h2,5-8,10-12,14,21H,3-4H2,1H3,(H,28,30)/t12-/m0/s1
• InChIKey: IHKSUBMFVKZMQP-LBPRGKRZSA-N
• XLogP: 3.50
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.41
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide?

The IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide (CID 164930573) is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide.

What is the SMILES notation for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide?

The canonical SMILES for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide is C[C@H](NC(=O)c1cc(OC(F)F)cc(C2CC2)c1)c1ncnn1-c1ccc(C#N)cn1.

What is the InChIKey of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide?

The InChIKey is IHKSUBMFVKZMQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-12(19-26-11-27-29(19)18-5-2-13(9-24)10-25-18)28-20(30)16-6-15(14-3-4-14)7-17(8-16)31-21(22)23/h2,5-8,10-12,14,21H,3-4H2,1H3,(H,28,30)/t12-/m0/s1.

What are the key properties of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide?

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide has a molecular weight of 424.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide is sourced from PubChem (CID 164930573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).