5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole

C20H19F3N4 — CID 46890956

IUPAC5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIInChI=1S/C20H19F3N4/c1-26-10-16-8-15(26)11-27(16)19-5-3-13(9-24-19)12-2-4-17-14(6-12)7-18(25-17)20(21,22)23/h2-7,9,15-16,25H,8,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyNVAIDUCTTKMBKT-HOTGVXAUSA-N
MW372.39 g/mol
LogP4.14
Rot. Bonds2

About 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole

5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole (PubChem CID 46890956) has the molecular formula C20H19F3N4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole
PubChem CID46890956
Molecular FormulaC20H19F3N4
Molecular Weight372.39 g/mol
Exact Mass372.16
IUPAC Name5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIInChI=1S/C20H19F3N4/c1-26-10-16-8-15(26)11-27(16)19-5-3-13(9-24-19)12-2-4-17-14(6-12)7-18(25-17)20(21,22)23/h2-7,9,15-16,25H,8,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyNVAIDUCTTKMBKT-HOTGVXAUSA-N
XLogP4.14
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole?
The IUPAC name of 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole (CID 46890956) is 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole?
The canonical SMILES for 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole is CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1.
What is the InChIKey of 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole?
The InChIKey is NVAIDUCTTKMBKT-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H19F3N4/c1-26-10-16-8-15(26)11-27(16)19-5-3-13(9-24-19)12-2-4-17-14(6-12)7-18(25-17)20(21,22)23/h2-7,9,15-16,25H,8,10-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole?
5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole has a molecular weight of 372.39 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 46890956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).