2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one

C22H20FN5OS — CID 11524613

IUPAC2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one
SMILESCN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(F)cc5)sc4c3=O)cn2)C1
InChIInChI=1S/C22H20FN5OS/c1-24-17-8-9-27(13-17)20-7-6-18(12-25-20)28-22(29)21-15(11-26-28)10-19(30-21)14-2-4-16(23)5-3-14/h2-7,10-12,17,24H,8-9,13H2,1H3/t17-/m1/s1
InChIKeyGGSZDPGQFROCRJ-QGZVFWFLSA-N
MW421.50 g/mol
LogP3.45
Rot. Bonds4

About 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one

2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one (PubChem CID 11524613) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one
PubChem CID11524613
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one
SMILESCN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(F)cc5)sc4c3=O)cn2)C1
InChIInChI=1S/C22H20FN5OS/c1-24-17-8-9-27(13-17)20-7-6-18(12-25-20)28-22(29)21-15(11-26-28)10-19(30-21)14-2-4-16(23)5-3-14/h2-7,10-12,17,24H,8-9,13H2,1H3/t17-/m1/s1
InChIKeyGGSZDPGQFROCRJ-QGZVFWFLSA-N
XLogP3.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one?
The IUPAC name of 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one (CID 11524613) is 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one?
The canonical SMILES for 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one is CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(F)cc5)sc4c3=O)cn2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one?
The InChIKey is GGSZDPGQFROCRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-24-17-8-9-27(13-17)20-7-6-18(12-25-20)28-22(29)21-15(11-26-28)10-19(30-21)14-2-4-16(23)5-3-14/h2-7,10-12,17,24H,8-9,13H2,1H3/t17-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one?
2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one has a molecular weight of 421.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one is sourced from PubChem (CID 11524613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).