2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C30H27F4N5O4 — CID 135204557

IUPAC2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESCc1nn(CC#N)c(C)c1-c1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIInChI=1S/C30H27F4N5O4/c1-17-27(18(2)39(36-17)11-10-35)21-6-9-24-22(12-21)13-25(40)29(24)28(42)37(16-43-29)15-26(41)38(19(3)30(32,33)34)14-20-4-7-23(31)8-5-20/h4-9,12,19H,11,13-16H2,1-3H3/t19-,29+/m0/s1
InChIKeyLWWDWICISRMGFH-ADXZGYQBSA-N
MW597.57 g/mol
LogP3.95
Rot. Bonds7

About 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 135204557) has the molecular formula C30H27F4N5O4 and a molecular weight of 597.57 g/mol. Its IUPAC name is 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID135204557
Molecular FormulaC30H27F4N5O4
Molecular Weight597.57 g/mol
Exact Mass597.20
IUPAC Name2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESCc1nn(CC#N)c(C)c1-c1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIInChI=1S/C30H27F4N5O4/c1-17-27(18(2)39(36-17)11-10-35)21-6-9-24-22(12-21)13-25(40)29(24)28(42)37(16-43-29)15-26(41)38(19(3)30(32,33)34)14-20-4-7-23(31)8-5-20/h4-9,12,19H,11,13-16H2,1-3H3/t19-,29+/m0/s1
InChIKeyLWWDWICISRMGFH-ADXZGYQBSA-N
XLogP3.95
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 135204557) is 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is Cc1nn(CC#N)c(C)c1-c1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O.
What is the InChIKey of 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is LWWDWICISRMGFH-ADXZGYQBSA-N. The full InChI is InChI=1S/C30H27F4N5O4/c1-17-27(18(2)39(36-17)11-10-35)21-6-9-24-22(12-21)13-25(40)29(24)28(42)37(16-43-29)15-26(41)38(19(3)30(32,33)34)14-20-4-7-23(31)8-5-20/h4-9,12,19H,11,13-16H2,1-3H3/t19-,29+/m0/s1.
What are the key properties of 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 597.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 135204557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).