N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

C25H31FN4O2 — CID 93168294

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
SMILESCc1c2cnn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c2c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H31FN4O2/c1-15-6-5-7-22(16(15)2)28-23(31)14-30-25(32)24-18(4)29(17(3)21(24)12-27-30)13-19-8-10-20(26)11-9-19/h8-12,15-16,22H,5-7,13-14H2,1-4H3,(H,28,31)/t15-,16+,22-/m1/s1
InChIKeyKBEZJIGBJXVAFV-ZMPRRUGASA-N
MW438.55 g/mol
LogP3.94
Rot. Bonds5

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (PubChem CID 93168294) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
PubChem CID93168294
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
SMILESCc1c2cnn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c2c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H31FN4O2/c1-15-6-5-7-22(16(15)2)28-23(31)14-30-25(32)24-18(4)29(17(3)21(24)12-27-30)13-19-8-10-20(26)11-9-19/h8-12,15-16,22H,5-7,13-14H2,1-4H3,(H,28,31)/t15-,16+,22-/m1/s1
InChIKeyKBEZJIGBJXVAFV-ZMPRRUGASA-N
XLogP3.94
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide with MolForge

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Related Compounds

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 92669008
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 92669044
N-(4-fluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601439
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98466593
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833519
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 136865046
2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 6620213
N-(3-chloro-2-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601447
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92668962
N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3932830
6-[(4-fluorophenyl)methyl]-5,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[3,4-d]pyridazin-4-one
CID 23601411
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 92668590

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (CID 93168294) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is Cc1c2cnn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c2c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
The InChIKey is KBEZJIGBJXVAFV-ZMPRRUGASA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-15-6-5-7-22(16(15)2)28-23(31)14-30-25(32)24-18(4)29(17(3)21(24)12-27-30)13-19-8-10-20(26)11-9-19/h8-12,15-16,22H,5-7,13-14H2,1-4H3,(H,28,31)/t15-,16+,22-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is sourced from PubChem (CID 93168294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).