1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C19H17FN4O2 — CID 177023930

IUPAC1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3[nH]2)[C@@H](F)C1
InChIInChI=1S/C19H17FN4O2/c1-2-18(26)24-9-13(14(20)10-24)15-7-11-8-16(22-23-19(11)21-15)12-5-3-4-6-17(12)25/h2-8,13-14,25H,1,9-10H2,(H,21,23)/t13?,14-/m0/s1
InChIKeyCONOZGMCKZQGSG-KZUDCZAMSA-N
MW352.37 g/mol
LogP2.78
Rot. Bonds3

About 1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 177023930) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID177023930
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3[nH]2)[C@@H](F)C1
InChIInChI=1S/C19H17FN4O2/c1-2-18(26)24-9-13(14(20)10-24)15-7-11-8-16(22-23-19(11)21-15)12-5-3-4-6-17(12)25/h2-8,13-14,25H,1,9-10H2,(H,21,23)/t13?,14-/m0/s1
InChIKeyCONOZGMCKZQGSG-KZUDCZAMSA-N
XLogP2.78
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 177023930) is 1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3[nH]2)[C@@H](F)C1.
What is the InChIKey of 1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CONOZGMCKZQGSG-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-2-18(26)24-9-13(14(20)10-24)15-7-11-8-16(22-23-19(11)21-15)12-5-3-4-6-17(12)25/h2-8,13-14,25H,1,9-10H2,(H,21,23)/t13?,14-/m0/s1.
What are the key properties of 1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 352.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).