4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

C23H21ClFN5O2 — CID 144995700

IUPAC4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESCN1CCC(n2cc(-c3ccc(Oc4c(F)cccc4Cl)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C23H21ClFN5O2/c1-29-10-9-14(11-29)30-12-16(19-20(30)23(31)28-27-22(19)26)13-5-7-15(8-6-13)32-21-17(24)3-2-4-18(21)25/h2-8,12,14H,9-11H2,1H3,(H2,26,27)(H,28,31)
InChIKeyUQQQIJZNOMIESJ-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.44
Rot. Bonds4

About 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 144995700) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID144995700
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESCN1CCC(n2cc(-c3ccc(Oc4c(F)cccc4Cl)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C23H21ClFN5O2/c1-29-10-9-14(11-29)30-12-16(19-20(30)23(31)28-27-22(19)26)13-5-7-15(8-6-13)32-21-17(24)3-2-4-18(21)25/h2-8,12,14H,9-11H2,1H3,(H2,26,27)(H,28,31)
InChIKeyUQQQIJZNOMIESJ-UHFFFAOYSA-N
XLogP4.44
TPSA89.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 144995700) is 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is CN1CCC(n2cc(-c3ccc(Oc4c(F)cccc4Cl)cc3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is UQQQIJZNOMIESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-29-10-9-14(11-29)30-12-16(19-20(30)23(31)28-27-22(19)26)13-5-7-15(8-6-13)32-21-17(24)3-2-4-18(21)25/h2-8,12,14H,9-11H2,1H3,(H2,26,27)(H,28,31).
What are the key properties of 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 453.91 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 144995700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).