2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide

C25H20FN5O2 — CID 20892184

IUPAC2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCc1ccccn1
InChIInChI=1S/C25H20FN5O2/c26-21-10-3-1-7-17(21)15-30-22-11-4-2-9-19(22)20-14-29-31(25(33)24(20)30)16-23(32)28-13-18-8-5-6-12-27-18/h1-12,14H,13,15-16H2,(H,28,32)
InChIKeyBZJSMQKNHRWRMQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.25
Rot. Bonds6

About 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 20892184) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID20892184
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Name2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCc1ccccn1
InChIInChI=1S/C25H20FN5O2/c26-21-10-3-1-7-17(21)15-30-22-11-4-2-9-19(22)20-14-29-31(25(33)24(20)30)16-23(32)28-13-18-8-5-6-12-27-18/h1-12,14H,13,15-16H2,(H,28,32)
InChIKeyBZJSMQKNHRWRMQ-UHFFFAOYSA-N
XLogP3.25
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 20892042
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 20892220
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-methylcyclohexyl)acetamide
CID 20892210
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one
CID 20892180
N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892021
N-[(4-chlorophenyl)methyl]-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892046
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 23601530
2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide
CID 20892150
2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 20892039

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 20892184) is 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide is O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCc1ccccn1.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is BZJSMQKNHRWRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c26-21-10-3-1-7-17(21)15-30-22-11-4-2-9-19(22)20-14-29-31(25(33)24(20)30)16-23(32)28-13-18-8-5-6-12-27-18/h1-12,14H,13,15-16H2,(H,28,32).
What are the key properties of 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 441.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 20892184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).