[(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

C26H27F3N6O3 — CID 155766972

IUPAC[(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
SMILESO=C(c1ccc2c(c1)NNN2)N1C[C@@H]2C3CN(C(=O)c4ccc(C(F)(F)F)c(OCC5CC5)n4)CC3[C@@H]2C1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)19-4-6-21(30-23(19)38-12-13-1-2-13)25(37)35-10-17-15-8-34(9-16(15)18(17)11-35)24(36)14-3-5-20-22(7-14)32-33-31-20/h3-7,13,15-18,31-33H,1-2,8-12H2/t15-,16+,17?,18?
InChIKeyVLDXENRYUKXKJO-OQSMONGASA-N
MW528.54 g/mol
LogP3.24
Rot. Bonds5

About [(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

[(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 (PubChem CID 155766972) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155766972
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name[(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
SMILESO=C(c1ccc2c(c1)NNN2)N1C[C@@H]2C3CN(C(=O)c4ccc(C(F)(F)F)c(OCC5CC5)n4)CC3[C@@H]2C1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)19-4-6-21(30-23(19)38-12-13-1-2-13)25(37)35-10-17-15-8-34(9-16(15)18(17)11-35)24(36)14-3-5-20-22(7-14)32-33-31-20/h3-7,13,15-18,31-33H,1-2,8-12H2/t15-,16+,17?,18?
InChIKeyVLDXENRYUKXKJO-OQSMONGASA-N
XLogP3.24
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

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
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
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-[(2R,6S)-9-[4-(cyclopropylmethoxy)quinoline-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 158785675
[(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
1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone
CID 123443174
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
1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 130312677
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-(2-thia-6-azaspiro[3.3]heptan-6-yl)methanone
CID 144638507
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
6-(cyclopropylmethoxy)-N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 71105660

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccc2c(c1)NNN2)N1C[C@@H]2C3CN(C(=O)c4ccc(C(F)(F)F)c(OCC5CC5)n4)CC3[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is VLDXENRYUKXKJO-OQSMONGASA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)19-4-6-21(30-23(19)38-12-13-1-2-13)25(37)35-10-17-15-8-34(9-16(15)18(17)11-35)24(36)14-3-5-20-22(7-14)32-33-31-20/h3-7,13,15-18,31-33H,1-2,8-12H2/t15-,16+,17?,18?.
What are the key properties of [(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?
[(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 has a molecular weight of 528.54 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155766972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).