N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C27H33F4N5O4 — CID 166470974

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470974) has the molecular formula C27H33F4N5O4 and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 166470974
• Molecular Formula: C27H33F4N5O4
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.25
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C(CO)C(=O)NCC(F)(F)F)cc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C27H33F4N5O4/c1-14(2)36-21(9-10-33-36)25(39)35-23(22(15-3-4-15)16-5-6-16)26(40)34-20-8-7-17(11-19(20)28)18(12-37)24(38)32-13-27(29,30)31/h7-11,14-16,18,22-23,37H,3-6,12-13H2,1-2H3,(H,32,38)(H,34,40)(H,35,39)/t18?,23-/m0/s1
• InChIKey: SKXWZBDZNRWIRS-IMMUGOHXSA-N
• XLogP: 3.53
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470974) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C(CO)C(=O)NCC(F)(F)F)cc1F)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is SKXWZBDZNRWIRS-IMMUGOHXSA-N. The full InChI is InChI=1S/C27H33F4N5O4/c1-14(2)36-21(9-10-33-36)25(39)35-23(22(15-3-4-15)16-5-6-16)26(40)34-20-8-7-17(11-19(20)28)18(12-37)24(38)32-13-27(29,30)31/h7-11,14-16,18,22-23,37H,3-6,12-13H2,1-2H3,(H,32,38)(H,34,40)(H,35,39)/t18?,23-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 567.58 g/mol, XLogP of 3.53, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).