2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide

C18H25N9O2 — CID 155492948

IUPAC2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc([C@H]2CC[C@@H](N)[C@H](OC)C2)n(-c2ccc3nnc(C)n3n2)n1
InChIInChI=1S/C18H25N9O2/c1-10-22-23-15-6-7-16(25-26(10)15)27-18(21-14(24-27)9-17(28)20-2)11-4-5-12(19)13(8-11)29-3/h6-7,11-13H,4-5,8-9,19H2,1-3H3,(H,20,28)/t11-,12+,13+/m0/s1
InChIKeyYFWIBSSXNRWBRF-YNEHKIRRSA-N
MW399.46 g/mol
LogP-0.09
Rot. Bonds5

About 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide

2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 155492948) has the molecular formula C18H25N9O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID155492948
Molecular FormulaC18H25N9O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc([C@H]2CC[C@@H](N)[C@H](OC)C2)n(-c2ccc3nnc(C)n3n2)n1
InChIInChI=1S/C18H25N9O2/c1-10-22-23-15-6-7-16(25-26(10)15)27-18(21-14(24-27)9-17(28)20-2)11-4-5-12(19)13(8-11)29-3/h6-7,11-13H,4-5,8-9,19H2,1-3H3,(H,20,28)/t11-,12+,13+/m0/s1
InChIKeyYFWIBSSXNRWBRF-YNEHKIRRSA-N
XLogP-0.09
TPSA138.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155498067
(1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
CID 155505046
2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155507538
3-(4-methoxyphenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 154883816
[(1S,2R)-2-aminocyclopentyl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 124696197
1-[2-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
CID 154580429
acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155938181
acetic acid;methyl 2-[5-[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetate
CID 155972135
2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 154883789
acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155972206
methyl 2-cyclopropyl-6-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]pyridine-3-carboxylate
CID 133460162
4,4,4-trifluoro-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 154883649

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide (CID 155492948) is 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc([C@H]2CC[C@@H](N)[C@H](OC)C2)n(-c2ccc3nnc(C)n3n2)n1.
What is the InChIKey of 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is YFWIBSSXNRWBRF-YNEHKIRRSA-N. The full InChI is InChI=1S/C18H25N9O2/c1-10-22-23-15-6-7-16(25-26(10)15)27-18(21-14(24-27)9-17(28)20-2)11-4-5-12(19)13(8-11)29-3/h6-7,11-13H,4-5,8-9,19H2,1-3H3,(H,20,28)/t11-,12+,13+/m0/s1.
What are the key properties of 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 399.46 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 155492948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).