N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide

C27H24FN5O3 — CID 118649263

IUPACN-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide
SMILESCC#CC(=O)NC1CCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C27H24FN5O3/c1-2-5-23(34)30-17-10-11-18(14-17)33-15-20(24-25(33)27(35)32-31-26(24)29)16-8-12-19(13-9-16)36-22-7-4-3-6-21(22)28/h3-4,6-9,12-13,15,17-18H,10-11,14H2,1H3,(H2,29,31)(H,30,34)(H,32,35)
InChIKeyAPCWYZNDESCVPG-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.14
Rot. Bonds5

About N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide

N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide (PubChem CID 118649263) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide
PubChem CID118649263
Molecular FormulaC27H24FN5O3
Molecular Weight485.52 g/mol
Exact Mass485.19
IUPAC NameN-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide
SMILESCC#CC(=O)NC1CCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C27H24FN5O3/c1-2-5-23(34)30-17-10-11-18(14-17)33-15-20(24-25(33)27(35)32-31-26(24)29)16-8-12-19(13-9-16)36-22-7-4-3-6-21(22)28/h3-4,6-9,12-13,15,17-18H,10-11,14H2,1H3,(H2,29,31)(H,30,34)(H,32,35)
InChIKeyAPCWYZNDESCVPG-UHFFFAOYSA-N
XLogP4.14
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide?
The IUPAC name of N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide (CID 118649263) is N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide.
What is the SMILES notation for N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide?
The canonical SMILES for N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide is CC#CC(=O)NC1CCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide?
The InChIKey is APCWYZNDESCVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-2-5-23(34)30-17-10-11-18(14-17)33-15-20(24-25(33)27(35)32-31-26(24)29)16-8-12-19(13-9-16)36-22-7-4-3-6-21(22)28/h3-4,6-9,12-13,15,17-18H,10-11,14H2,1H3,(H2,29,31)(H,30,34)(H,32,35).
What are the key properties of N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide?
N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide has a molecular weight of 485.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclopentyl]but-2-ynamide is sourced from PubChem (CID 118649263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).