7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one

C25H28F2N6O2 — CID 146530571

IUPAC7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one
SMILESCC(C)n1c(=O)n(C)c2nnc3cc(F)c(-c4ccc(OCCCN5CC[C@H](F)C5)nc4)cc3c21
InChIInChI=1S/C25H28F2N6O2/c1-15(2)33-23-19-11-18(20(27)12-21(19)29-30-24(23)31(3)25(33)34)16-5-6-22(28-13-16)35-10-4-8-32-9-7-17(26)14-32/h5-6,11-13,15,17H,4,7-10,14H2,1-3H3/t17-/m0/s1
InChIKeyBTKVAQIEQCVAIF-KRWDZBQOSA-N
MW482.54 g/mol
LogP3.88
Rot. Bonds7

About 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one

7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one (PubChem CID 146530571) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one.

Molecular Properties

Compound Name7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one
PubChem CID146530571
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one
SMILESCC(C)n1c(=O)n(C)c2nnc3cc(F)c(-c4ccc(OCCCN5CC[C@H](F)C5)nc4)cc3c21
InChIInChI=1S/C25H28F2N6O2/c1-15(2)33-23-19-11-18(20(27)12-21(19)29-30-24(23)31(3)25(33)34)16-5-6-22(28-13-16)35-10-4-8-32-9-7-17(26)14-32/h5-6,11-13,15,17H,4,7-10,14H2,1-3H3/t17-/m0/s1
InChIKeyBTKVAQIEQCVAIF-KRWDZBQOSA-N
XLogP3.88
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one?
The IUPAC name of 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one (CID 146530571) is 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one.
What is the SMILES notation for 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one?
The canonical SMILES for 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one is CC(C)n1c(=O)n(C)c2nnc3cc(F)c(-c4ccc(OCCCN5CC[C@H](F)C5)nc4)cc3c21.
What is the InChIKey of 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one?
The InChIKey is BTKVAQIEQCVAIF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-15(2)33-23-19-11-18(20(27)12-21(19)29-30-24(23)31(3)25(33)34)16-5-6-22(28-13-16)35-10-4-8-32-9-7-17(26)14-32/h5-6,11-13,15,17H,4,7-10,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one?
7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one has a molecular weight of 482.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-[6-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-3-pyridinyl]-3-methyl-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one is sourced from PubChem (CID 146530571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).