N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

C21H25FN4O2 — CID 23601514

IUPACN-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
SMILESCc1c2cnn(CC(=O)NC(C)(C)C)c(=O)c2c(C)n1Cc1ccccc1F
InChIInChI=1S/C21H25FN4O2/c1-13-16-10-23-26(12-18(27)24-21(3,4)5)20(28)19(16)14(2)25(13)11-15-8-6-7-9-17(15)22/h6-10H,11-12H2,1-5H3,(H,24,27)
InChIKeyFKSVICWMMWECKQ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.92
Rot. Bonds4

About N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (PubChem CID 23601514) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
PubChem CID23601514
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
SMILESCc1c2cnn(CC(=O)NC(C)(C)C)c(=O)c2c(C)n1Cc1ccccc1F
InChIInChI=1S/C21H25FN4O2/c1-13-16-10-23-26(12-18(27)24-21(3,4)5)20(28)19(16)14(2)25(13)11-15-8-6-7-9-17(15)22/h6-10H,11-12H2,1-5H3,(H,24,27)
InChIKeyFKSVICWMMWECKQ-UHFFFAOYSA-N
XLogP2.92
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (CID 23601514) is N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is Cc1c2cnn(CC(=O)NC(C)(C)C)c(=O)c2c(C)n1Cc1ccccc1F.
What is the InChIKey of N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
The InChIKey is FKSVICWMMWECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-13-16-10-23-26(12-18(27)24-21(3,4)5)20(28)19(16)14(2)25(13)11-15-8-6-7-9-17(15)22/h6-10H,11-12H2,1-5H3,(H,24,27).
What are the key properties of N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is sourced from PubChem (CID 23601514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).