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

C25H21FN4O2 — CID 130271699

IUPAC1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)c(F)c3)c3cnccc32)C1
InChIInChI=1S/C25H21FN4O2/c1-2-24(31)29-13-11-18(16-29)30-22-10-12-27-15-20(22)25(28-30)17-8-9-23(21(26)14-17)32-19-6-4-3-5-7-19/h2-10,12,14-15,18H,1,11,13,16H2/t18-/m1/s1
InChIKeyDAXLZNLKCXOMOJ-GOSISDBHSA-N
MW428.47 g/mol
LogP4.99
Rot. Bonds5

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

1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130271699) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130271699
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)c(F)c3)c3cnccc32)C1
InChIInChI=1S/C25H21FN4O2/c1-2-24(31)29-13-11-18(16-29)30-22-10-12-27-15-20(22)25(28-30)17-8-9-23(21(26)14-17)32-19-6-4-3-5-7-19/h2-10,12,14-15,18H,1,11,13,16H2/t18-/m1/s1
InChIKeyDAXLZNLKCXOMOJ-GOSISDBHSA-N
XLogP4.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.99
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-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130271699) is 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)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-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)c(F)c3)c3cnccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DAXLZNLKCXOMOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-2-24(31)29-13-11-18(16-29)30-22-10-12-27-15-20(22)25(28-30)17-8-9-23(21(26)14-17)32-19-6-4-3-5-7-19/h2-10,12,14-15,18H,1,11,13,16H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 428.47 g/mol, XLogP of 4.99, 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-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130271699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).