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

C25H24F3N7O3 — CID 167323608

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

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide (PubChem CID 167323608) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
• PubChem CID: 167323608
• Molecular Formula: C25H24F3N7O3
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
• SMILES: C[C@H](NC(=O)c1cc(OC(F)(F)F)cc(C2CC2)c1)c1nc(N2CCOCC2)nn1-c1ccc(C#N)cn1
• InChI: InChI=1S/C25H24F3N7O3/c1-15(31-23(36)19-10-18(17-3-4-17)11-20(12-19)38-25(26,27)28)22-32-24(34-6-8-37-9-7-34)33-35(22)21-5-2-16(13-29)14-30-21/h2,5,10-12,14-15,17H,3-4,6-9H2,1H3,(H,31,36)/t15-/m0/s1
• InChIKey: OSMMOKCDSNUQEJ-HNNXBMFYSA-N
• XLogP: 3.64
• TPSA: 118.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide (CID 167323608) is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide is C[C@H](NC(=O)c1cc(OC(F)(F)F)cc(C2CC2)c1)c1nc(N2CCOCC2)nn1-c1ccc(C#N)cn1.

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

The InChIKey is OSMMOKCDSNUQEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-15(31-23(36)19-10-18(17-3-4-17)11-20(12-19)38-25(26,27)28)22-32-24(34-6-8-37-9-7-34)33-35(22)21-5-2-16(13-29)14-30-21/h2,5,10-12,14-15,17H,3-4,6-9H2,1H3,(H,31,36)/t15-/m0/s1.

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

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide has a molecular weight of 527.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 167323608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).