2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile

C33H43FN4O4 — CID 91294268

IUPAC2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCCc1nn(C)c(N2CCOCC2)c1CC1C(=O)CC(CCc2ccc(C(C)(C)C#N)c(F)c2)(C2CCCC2)OC1=O
InChIInChI=1S/C33H43FN4O4/c1-5-28-24(30(37(4)36-28)38-14-16-41-17-15-38)19-25-29(39)20-33(42-31(25)40,23-8-6-7-9-23)13-12-22-10-11-26(27(34)18-22)32(2,3)21-35/h10-11,18,23,25H,5-9,12-17,19-20H2,1-4H3
InChIKeyKYMQHFBFPDBHEM-UHFFFAOYSA-N
MW578.73 g/mol
LogP5.00
Rot. Bonds9

About 2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile

2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 91294268) has the molecular formula C33H43FN4O4 and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
PubChem CID91294268
Molecular FormulaC33H43FN4O4
Molecular Weight578.73 g/mol
Exact Mass578.33
IUPAC Name2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCCc1nn(C)c(N2CCOCC2)c1CC1C(=O)CC(CCc2ccc(C(C)(C)C#N)c(F)c2)(C2CCCC2)OC1=O
InChIInChI=1S/C33H43FN4O4/c1-5-28-24(30(37(4)36-28)38-14-16-41-17-15-38)19-25-29(39)20-33(42-31(25)40,23-8-6-7-9-23)13-12-22-10-11-26(27(34)18-22)32(2,3)21-35/h10-11,18,23,25H,5-9,12-17,19-20H2,1-4H3
InChIKeyKYMQHFBFPDBHEM-UHFFFAOYSA-N
XLogP5.00
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.73
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (CID 91294268) is 2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is CCc1nn(C)c(N2CCOCC2)c1CC1C(=O)CC(CCc2ccc(C(C)(C)C#N)c(F)c2)(C2CCCC2)OC1=O.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is KYMQHFBFPDBHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O4/c1-5-28-24(30(37(4)36-28)38-14-16-41-17-15-38)19-25-29(39)20-33(42-31(25)40,23-8-6-7-9-23)13-12-22-10-11-26(27(34)18-22)32(2,3)21-35/h10-11,18,23,25H,5-9,12-17,19-20H2,1-4H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 578.73 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 91294268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).