N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C27H32F3N5O5 — CID 177368922

About N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 177368922) has the molecular formula C27H32F3N5O5 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 177368922
• Molecular Formula: C27H32F3N5O5
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OC[C@H]2NC(=O)[C@@H](O)C(F)(F)F)C(C1CC1)C1CC1
• InChI: InChI=1S/C27H32F3N5O5/c1-13(2)35-19(9-10-31-35)24(37)34-22(21(14-3-4-14)15-5-6-15)25(38)32-16-7-8-17-18(12-40-20(17)11-16)33-26(39)23(36)27(28,29)30/h7-11,13-15,18,21-23,36H,3-6,12H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t18-,22+,23-/m1/s1
• InChIKey: CUKDOIXIEVGIGX-YFXJRYMSSA-N
• XLogP: 3.11
• TPSA: 134.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 177368922) is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OC[C@H]2NC(=O)[C@@H](O)C(F)(F)F)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is CUKDOIXIEVGIGX-YFXJRYMSSA-N. The full InChI is InChI=1S/C27H32F3N5O5/c1-13(2)35-19(9-10-31-35)24(37)34-22(21(14-3-4-14)15-5-6-15)25(38)32-16-7-8-17-18(12-40-20(17)11-16)33-26(39)23(36)27(28,29)30/h7-11,13-15,18,21-23,36H,3-6,12H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t18-,22+,23-/m1/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 3.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 177368922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).