3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide

C₂₃H₁₇F₅N₆O₂ — CID 164792434

About 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide

3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 164792434) has the molecular formula C₂₃H₁₇F₅N₆O₂ and a molecular weight of 504.42 g/mol. Its IUPAC name is 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 164792434
• Molecular Formula: C₂₃H₁₇F₅N₆O₂
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.13
• IUPAC Name: 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
• SMILES: CC(NC(=O)c1cc(C(F)(F)F)cc(C2(C#N)CC2)c1)c1nccnc1-c1ncc(OC(F)F)cn1
• InChI: InChI=1S/C23H17F5N6O2/c1-12(17-18(31-5-4-30-17)19-32-9-16(10-33-19)36-21(24)25)34-20(35)13-6-14(22(11-29)2-3-22)8-15(7-13)23(26,27)28/h4-10,12,21H,2-3H2,1H3,(H,34,35)
• InChIKey: KMSCPZTXZGAAOX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 164792434) is 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C2(C#N)CC2)c1)c1nccnc1-c1ncc(OC(F)F)cn1.

What is the InChIKey of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?

The InChIKey is KMSCPZTXZGAAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N6O2/c1-12(17-18(31-5-4-30-17)19-32-9-16(10-33-19)36-21(24)25)34-20(35)13-6-14(22(11-29)2-3-22)8-15(7-13)23(26,27)28/h4-10,12,21H,2-3H2,1H3,(H,34,35).

What are the key properties of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?

3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 504.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164792434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164792434 — identifiers, structure, computed properties (public domain)

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