2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one

C25H31FN6O3Si — CID 168786979

IUPAC2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one
SMILESC[Si](C)(C)CCOCOc1cc(N2Cc3nn(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3C2=O)ccn1
InChIInChI=1S/C25H31FN6O3Si/c1-36(2,3)11-10-34-17-35-24-12-19(6-8-27-24)31-16-22-21(25(31)33)15-32(29-22)20-4-5-23(28-13-20)30-9-7-18(26)14-30/h4-6,8,12-13,15,18H,7,9-11,14,16-17H2,1-3H3/t18-/m1/s1
InChIKeyLDDRHYMAQZWZBZ-GOSISDBHSA-N
MW510.65 g/mol
LogP4.06
Rot. Bonds9

About 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one

2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one (PubChem CID 168786979) has the molecular formula C25H31FN6O3Si and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one.

Molecular Properties

Compound Name2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one
PubChem CID168786979
Molecular FormulaC25H31FN6O3Si
Molecular Weight510.65 g/mol
Exact Mass510.22
IUPAC Name2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one
SMILESC[Si](C)(C)CCOCOc1cc(N2Cc3nn(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3C2=O)ccn1
InChIInChI=1S/C25H31FN6O3Si/c1-36(2,3)11-10-34-17-35-24-12-19(6-8-27-24)31-16-22-21(25(31)33)15-32(29-22)20-4-5-23(28-13-20)30-9-7-18(26)14-30/h4-6,8,12-13,15,18H,7,9-11,14,16-17H2,1-3H3/t18-/m1/s1
InChIKeyLDDRHYMAQZWZBZ-GOSISDBHSA-N
XLogP4.06
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one?
The IUPAC name of 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one (CID 168786979) is 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one.
What is the SMILES notation for 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one?
The canonical SMILES for 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one is C[Si](C)(C)CCOCOc1cc(N2Cc3nn(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3C2=O)ccn1.
What is the InChIKey of 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one?
The InChIKey is LDDRHYMAQZWZBZ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31FN6O3Si/c1-36(2,3)11-10-34-17-35-24-12-19(6-8-27-24)31-16-22-21(25(31)33)15-32(29-22)20-4-5-23(28-13-20)30-9-7-18(26)14-30/h4-6,8,12-13,15,18H,7,9-11,14,16-17H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one?
2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one has a molecular weight of 510.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-[2-(2-trimethylsilylethoxymethoxy)-4-pyridinyl]-6H-pyrrolo[3,4-c]pyrazol-4-one is sourced from PubChem (CID 168786979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).