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

C24H22BrF3N6O3 — CID 118111496

IUPAC2H-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
SMILESCc1nc(OCC(F)(F)F)c(Br)cc1C(=O)N1C[C@@H]2[C@H]3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3[C@@H]2C1
InChIInChI=1S/C24H22BrF3N6O3/c1-11-13(5-18(25)21(29-11)37-10-24(26,27)28)23(36)34-8-16-14-6-33(7-15(14)17(16)9-34)22(35)12-2-3-19-20(4-12)31-32-30-19/h2-5,14-17H,6-10H2,1H3,(H,30,31,32)/t14-,15+,16+,17-
InChIKeyRVSHWVZFEATTLW-ZYGGUILKSA-N
MW579.38 g/mol
LogP3.46
Rot. Bonds4

About 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

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 (PubChem CID 118111496) has the molecular formula C24H22BrF3N6O3 and a molecular weight of 579.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2H-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
PubChem CID118111496
Molecular FormulaC24H22BrF3N6O3
Molecular Weight579.38 g/mol
Exact Mass578.09
IUPAC Name2H-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
SMILESCc1nc(OCC(F)(F)F)c(Br)cc1C(=O)N1C[C@@H]2[C@H]3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3[C@@H]2C1
InChIInChI=1S/C24H22BrF3N6O3/c1-11-13(5-18(25)21(29-11)37-10-24(26,27)28)23(36)34-8-16-14-6-33(7-15(14)17(16)9-34)22(35)12-2-3-19-20(4-12)31-32-30-19/h2-5,14-17H,6-10H2,1H3,(H,30,31,32)/t14-,15+,16+,17-
InChIKeyRVSHWVZFEATTLW-ZYGGUILKSA-N
XLogP3.46
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 155767014
2H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-(1-ethoxyisoquinoline-3-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111544
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
[(3aR,6aR)-5-[5-bromo-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270744
[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246
2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 155767037
2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 159971741
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
[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate
CID 139458673

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(OCC(F)(F)F)c(Br)cc1C(=O)N1C[C@@H]2[C@H]3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is RVSHWVZFEATTLW-ZYGGUILKSA-N. The full InChI is InChI=1S/C24H22BrF3N6O3/c1-11-13(5-18(25)21(29-11)37-10-24(26,27)28)23(36)34-8-16-14-6-33(7-15(14)17(16)9-34)22(35)12-2-3-19-20(4-12)31-32-30-19/h2-5,14-17H,6-10H2,1H3,(H,30,31,32)/t14-,15+,16+,17-.
What are the key properties of 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?
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 has a molecular weight of 579.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118111496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).