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

C25H20F2N4O2 — CID 130247008

IUPAC1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3)c3cnccc32)C1
InChIInChI=1S/C25H20F2N4O2/c1-2-23(32)30-13-11-17(15-30)31-21-10-12-28-14-19(21)25(29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(26)24(22)27/h2-10,12,14,17H,1,11,13,15H2/t17-/m1/s1
InChIKeyAQAXEHRCGCHUEE-QGZVFWFLSA-N
MW446.46 g/mol
LogP5.13
Rot. Bonds5

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

1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130247008) has the molecular formula C25H20F2N4O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130247008
Molecular FormulaC25H20F2N4O2
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3)c3cnccc32)C1
InChIInChI=1S/C25H20F2N4O2/c1-2-23(32)30-13-11-17(15-30)31-21-10-12-28-14-19(21)25(29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(26)24(22)27/h2-10,12,14,17H,1,11,13,15H2/t17-/m1/s1
InChIKeyAQAXEHRCGCHUEE-QGZVFWFLSA-N
XLogP5.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.13
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-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130247008) is 1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]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-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is AQAXEHRCGCHUEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H20F2N4O2/c1-2-23(32)30-13-11-17(15-30)31-21-10-12-28-14-19(21)25(29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(26)24(22)27/h2-10,12,14,17H,1,11,13,15H2/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 446.46 g/mol, XLogP of 5.13, 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-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).