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

C22H20F2N6O2 — CID 164930696

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

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide (PubChem CID 164930696) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
• PubChem CID: 164930696
• Molecular Formula: C22H20F2N6O2
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.16
• IUPAC Name: N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
• SMILES: Cc1nc([C@H](C)NC(=O)c2cc(OC(F)F)cc(C3CC3)c2)n(-c2ccc(C#N)cn2)n1
• InChI: InChI=1S/C22H20F2N6O2/c1-12(20-28-13(2)29-30(20)19-6-3-14(10-25)11-26-19)27-21(31)17-7-16(15-4-5-15)8-18(9-17)32-22(23)24/h3,6-9,11-12,15,22H,4-5H2,1-2H3,(H,27,31)/t12-/m0/s1
• InChIKey: CVPYPRBAFYMTGR-LBPRGKRZSA-N
• XLogP: 3.81
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	3.81
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)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide?

The IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide (CID 164930696) is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-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)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide?

The canonical SMILES for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide is Cc1nc([C@H](C)NC(=O)c2cc(OC(F)F)cc(C3CC3)c2)n(-c2ccc(C#N)cn2)n1.

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

The InChIKey is CVPYPRBAFYMTGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-12(20-28-13(2)29-30(20)19-6-3-14(10-25)11-26-19)27-21(31)17-7-16(15-4-5-15)8-18(9-17)32-22(23)24/h3,6-9,11-12,15,22H,4-5H2,1-2H3,(H,27,31)/t12-/m0/s1.

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

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide has a molecular weight of 438.44 g/mol, XLogP of 3.81, 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)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide is sourced from PubChem (CID 164930696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).