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

C24H22F6N6O3 — CID 155767011

IUPAC2,3-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
SMILESO=C(c1cnc(OCC(F)(F)F)c(C(F)(F)F)c1)N1CC2C(C1)[C@@H]1CN(C(=O)c3ccc4c(c3)NNN4)C[C@H]21
InChIInChI=1S/C24H22F6N6O3/c25-23(26,27)10-39-20-17(24(28,29)30)3-12(5-31-20)22(38)36-8-15-13-6-35(7-14(13)16(15)9-36)21(37)11-1-2-18-19(4-11)33-34-32-18/h1-5,13-16,32-34H,6-10H2/t13-,14+,15?,16?
InChIKeyMOGOGOLHIZUDCO-PJPHBNEVSA-N
MW556.47 g/mol
LogP3.39
Rot. Bonds4

About 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

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 (PubChem CID 155767011) has the molecular formula C24H22F6N6O3 and a molecular weight of 556.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-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
PubChem CID155767011
Molecular FormulaC24H22F6N6O3
Molecular Weight556.47 g/mol
Exact Mass556.17
IUPAC Name2,3-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
SMILESO=C(c1cnc(OCC(F)(F)F)c(C(F)(F)F)c1)N1CC2C(C1)[C@@H]1CN(C(=O)c3ccc4c(c3)NNN4)C[C@H]21
InChIInChI=1S/C24H22F6N6O3/c25-23(26,27)10-39-20-17(24(28,29)30)3-12(5-31-20)22(38)36-8-15-13-6-35(7-14(13)16(15)9-36)21(37)11-1-2-18-19(4-11)33-34-32-18/h1-5,13-16,32-34H,6-10H2/t13-,14+,15?,16?
InChIKeyMOGOGOLHIZUDCO-PJPHBNEVSA-N
XLogP3.39
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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
[(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
ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 87426687
[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
CID 147490218
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55762093
[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 97097008
[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673725

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1cnc(OCC(F)(F)F)c(C(F)(F)F)c1)N1CC2C(C1)[C@@H]1CN(C(=O)c3ccc4c(c3)NNN4)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is MOGOGOLHIZUDCO-PJPHBNEVSA-N. The full InChI is InChI=1S/C24H22F6N6O3/c25-23(26,27)10-39-20-17(24(28,29)30)3-12(5-31-20)22(38)36-8-15-13-6-35(7-14(13)16(15)9-36)21(37)11-1-2-18-19(4-11)33-34-32-18/h1-5,13-16,32-34H,6-10H2/t13-,14+,15?,16?.
What are the key properties of 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?
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 has a molecular weight of 556.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155767011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).