[(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone

C25H26F3N7O3 — CID 155766961

IUPAC[(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)NNN2)N1C[C@@H]2C3CN(C(=O)c4cc(OCC(F)(F)F)c(C5CC5)nn4)CC3[C@@H]2C1
InChIInChI=1S/C25H26F3N7O3/c26-25(27,28)11-38-21-6-20(29-32-22(21)12-1-2-12)24(37)35-9-16-14-7-34(8-15(14)17(16)10-35)23(36)13-3-4-18-19(5-13)31-33-30-18/h3-6,12,14-17,30-31,33H,1-2,7-11H2/t14-,15+,16?,17?
InChIKeyWYDXUHAZSWAAJI-RYTJFDOTSA-N
MW529.52 g/mol
LogP2.64
Rot. Bonds5

About [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone

[(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone (PubChem CID 155766961) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone
PubChem CID155766961
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Name[(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)NNN2)N1C[C@@H]2C3CN(C(=O)c4cc(OCC(F)(F)F)c(C5CC5)nn4)CC3[C@@H]2C1
InChIInChI=1S/C25H26F3N7O3/c26-25(27,28)11-38-21-6-20(29-32-22(21)12-1-2-12)24(37)35-9-16-14-7-34(8-15(14)17(16)10-35)23(36)13-3-4-18-19(5-13)31-33-30-18/h3-6,12,14-17,30-31,33H,1-2,7-11H2/t14-,15+,16?,17?
InChIKeyWYDXUHAZSWAAJI-RYTJFDOTSA-N
XLogP2.64
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone with MolForge

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Related Compounds

2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 140922049
2,3-dihydro-1H-benzotriazol-5-yl-[(2S,6R)-9-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 155767011
[(2R,6S)-9-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone
CID 155766972
2H-benzotriazol-5-yl-[(1R,2R,6S,7S)-9-[5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111673
[(3aR,6aR)-5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270806
2H-benzotriazol-5-yl-[5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 139458758
2H-benzotriazol-5-yl-[(1S,2S,6R,7R)-9-[5-bromo-2-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111496
1-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 129238775
[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 97097008
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 171933209
[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982
[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 56867363

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone?
The IUPAC name of [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone (CID 155766961) is [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone.
What is the SMILES notation for [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone?
The canonical SMILES for [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone is O=C(c1ccc2c(c1)NNN2)N1C[C@@H]2C3CN(C(=O)c4cc(OCC(F)(F)F)c(C5CC5)nn4)CC3[C@@H]2C1.
What is the InChIKey of [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone?
The InChIKey is WYDXUHAZSWAAJI-RYTJFDOTSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c26-25(27,28)11-38-21-6-20(29-32-22(21)12-1-2-12)24(37)35-9-16-14-7-34(8-15(14)17(16)10-35)23(36)13-3-4-18-19(5-13)31-33-30-18/h3-6,12,14-17,30-31,33H,1-2,7-11H2/t14-,15+,16?,17?.
What are the key properties of [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone?
[(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone has a molecular weight of 529.52 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 155766961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).