N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C28H33F3N6O4 — CID 177368638

IUPACN-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OC[C@H]2N1C[C@@H](C(F)(F)F)NC1=O)C(C1CC1)C1CC1
InChIInChI=1S/C28H33F3N6O4/c1-14(2)37-19(9-10-32-37)25(38)35-24(23(15-3-4-15)16-5-6-16)26(39)33-17-7-8-18-20(13-41-21(18)11-17)36-12-22(28(29,30)31)34-27(36)40/h7-11,14-16,20,22-24H,3-6,12-13H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)/t20-,22+,24+/m1/s1
InChIKeyXYBIDQHTYUFEEG-SFLYRZDNSA-N
MW574.60 g/mol
LogP4.03
Rot. Bonds9

About N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-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-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 177368638) has the molecular formula C28H33F3N6O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID177368638
Molecular FormulaC28H33F3N6O4
Molecular Weight574.60 g/mol
Exact Mass574.25
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OC[C@H]2N1C[C@@H](C(F)(F)F)NC1=O)C(C1CC1)C1CC1
InChIInChI=1S/C28H33F3N6O4/c1-14(2)37-19(9-10-32-37)25(38)35-24(23(15-3-4-15)16-5-6-16)26(39)33-17-7-8-18-20(13-41-21(18)11-17)36-12-22(28(29,30)31)34-27(36)40/h7-11,14-16,20,22-24H,3-6,12-13H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)/t20-,22+,24+/m1/s1
InChIKeyXYBIDQHTYUFEEG-SFLYRZDNSA-N
XLogP4.03
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-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-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 177368638) is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-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-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-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-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-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]2N1C[C@@H](C(F)(F)F)NC1=O)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is XYBIDQHTYUFEEG-SFLYRZDNSA-N. The full InChI is InChI=1S/C28H33F3N6O4/c1-14(2)37-19(9-10-32-37)25(38)35-24(23(15-3-4-15)16-5-6-16)26(39)33-17-7-8-18-20(13-41-21(18)11-17)36-12-22(28(29,30)31)34-27(36)40/h7-11,14-16,20,22-24H,3-6,12-13H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)/t20-,22+,24+/m1/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-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-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 574.60 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 177368638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).