1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H21FN4OS — CID 139465220

IUPAC1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Sc4cccc(F)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C25H21FN4OS/c1-2-24(31)29-13-11-19(16-29)30-23-10-12-27-15-22(23)25(28-30)17-6-8-20(9-7-17)32-21-5-3-4-18(26)14-21/h2-10,12,14-15,19H,1,11,13,16H2/t19-/m1/s1
InChIKeyOOURBNDSOMGJLI-LJQANCHMSA-N
MW444.54 g/mol
LogP5.35
Rot. Bonds5

About 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139465220) has the molecular formula C25H21FN4OS and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID139465220
Molecular FormulaC25H21FN4OS
Molecular Weight444.54 g/mol
Exact Mass444.14
IUPAC Name1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Sc4cccc(F)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C25H21FN4OS/c1-2-24(31)29-13-11-19(16-29)30-23-10-12-27-15-22(23)25(28-30)17-6-8-20(9-7-17)32-21-5-3-4-18(26)14-21/h2-10,12,14-15,19H,1,11,13,16H2/t19-/m1/s1
InChIKeyOOURBNDSOMGJLI-LJQANCHMSA-N
XLogP5.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139465220) is 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Sc4cccc(F)c4)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OOURBNDSOMGJLI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H21FN4OS/c1-2-24(31)29-13-11-19(16-29)30-23-10-12-27-15-22(23)25(28-30)17-6-8-20(9-7-17)32-21-5-3-4-18(26)14-21/h2-10,12,14-15,19H,1,11,13,16H2/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 444.54 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-(3-fluorophenyl)sulfanylphenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).