5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C32H33F3N6O3 — CID 165018401

IUPAC5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C[C@@H](Cc3ccc(OCC)c(-c4nc5c(CCC)nn(C)c5c(=O)[nH]4)c3)[C@@H]2CC)cc1C(F)(F)F
InChIInChI=1S/C32H33F3N6O3/c1-6-9-24-28-29(40(5)39-24)31(43)38-30(37-28)21-15-18(10-13-26(21)44-8-3)14-19-16-27(42)41(25(19)7-2)20-11-12-23(36-4)22(17-20)32(33,34)35/h10-13,15,17,19,25H,6-9,14,16H2,1-3,5H3,(H,37,38,43)/t19-,25+/m1/s1
InChIKeyKUAIRNUEOXJBID-CLOONOSVSA-N
MW606.65 g/mol
LogP6.62
Rot. Bonds9

About 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 165018401) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID165018401
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Name5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C[C@@H](Cc3ccc(OCC)c(-c4nc5c(CCC)nn(C)c5c(=O)[nH]4)c3)[C@@H]2CC)cc1C(F)(F)F
InChIInChI=1S/C32H33F3N6O3/c1-6-9-24-28-29(40(5)39-24)31(43)38-30(37-28)21-15-18(10-13-26(21)44-8-3)14-19-16-27(42)41(25(19)7-2)20-11-12-23(36-4)22(17-20)32(33,34)35/h10-13,15,17,19,25H,6-9,14,16H2,1-3,5H3,(H,37,38,43)/t19-,25+/m1/s1
InChIKeyKUAIRNUEOXJBID-CLOONOSVSA-N
XLogP6.62
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 165018401) is 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is [C-]#[N+]c1ccc(N2C(=O)C[C@@H](Cc3ccc(OCC)c(-c4nc5c(CCC)nn(C)c5c(=O)[nH]4)c3)[C@@H]2CC)cc1C(F)(F)F.
What is the InChIKey of 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KUAIRNUEOXJBID-CLOONOSVSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-6-9-24-28-29(40(5)39-24)31(43)38-30(37-28)21-15-18(10-13-26(21)44-8-3)14-19-16-27(42)41(25(19)7-2)20-11-12-23(36-4)22(17-20)32(33,34)35/h10-13,15,17,19,25H,6-9,14,16H2,1-3,5H3,(H,37,38,43)/t19-,25+/m1/s1.
What are the key properties of 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 606.65 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-[[(2S,3R)-2-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 165018401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).