N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C28H33F4N5O3 — CID 166471017

About N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 166471017) has the molecular formula C28H33F4N5O3 and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 166471017
• Molecular Formula: C28H33F4N5O3
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)NC(C(=O)Nc1ccc(C(C)C(=O)N2CC(C(F)(F)F)C2)cc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C28H33F4N5O3/c1-3-37-22(10-11-33-37)25(38)35-24(23(16-4-5-16)17-6-7-17)26(39)34-21-9-8-18(12-20(21)29)15(2)27(40)36-13-19(14-36)28(30,31)32/h8-12,15-17,19,23-24H,3-7,13-14H2,1-2H3,(H,34,39)(H,35,38)
• InChIKey: WKKFQUKLEWRWIW-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 166471017) is N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(C(=O)Nc1ccc(C(C)C(=O)N2CC(C(F)(F)F)C2)cc1F)C(C1CC1)C1CC1.

What is the InChIKey of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is WKKFQUKLEWRWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N5O3/c1-3-37-22(10-11-33-37)25(38)35-24(23(16-4-5-16)17-6-7-17)26(39)34-21-9-8-18(12-20(21)29)15(2)27(40)36-13-19(14-36)28(30,31)32/h8-12,15-17,19,23-24H,3-7,13-14H2,1-2H3,(H,34,39)(H,35,38).

What are the key properties of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 166471017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).