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

C19H18F3N5 — CID 46890773

IUPAC5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole
SMILESCN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIInChI=1S/C19H18F3N5/c1-26-9-14-6-13(26)10-27(14)18-8-23-16(7-24-18)11-2-3-15-12(4-11)5-17(25-15)19(20,21)22/h2-5,7-8,13-14,25H,6,9-10H2,1H3/t13-,14-/m0/s1
InChIKeyVXDULNMFVNRQBT-KBPBESRZSA-N
MW373.38 g/mol
LogP3.54
Rot. Bonds2

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

5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole (PubChem CID 46890773) has the molecular formula C19H18F3N5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole
PubChem CID46890773
Molecular FormulaC19H18F3N5
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC Name5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole
SMILESCN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIInChI=1S/C19H18F3N5/c1-26-9-14-6-13(26)10-27(14)18-8-23-16(7-24-18)11-2-3-15-12(4-11)5-17(25-15)19(20,21)22/h2-5,7-8,13-14,25H,6,9-10H2,1H3/t13-,14-/m0/s1
InChIKeyVXDULNMFVNRQBT-KBPBESRZSA-N
XLogP3.54
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole?
The IUPAC name of 5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole (CID 46890773) is 5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole?
The canonical SMILES for 5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole is CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1.
What is the InChIKey of 5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole?
The InChIKey is VXDULNMFVNRQBT-KBPBESRZSA-N. The full InChI is InChI=1S/C19H18F3N5/c1-26-9-14-6-13(26)10-27(14)18-8-23-16(7-24-18)11-2-3-15-12(4-11)5-17(25-15)19(20,21)22/h2-5,7-8,13-14,25H,6,9-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of 5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole?
5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole has a molecular weight of 373.38 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]-2-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 46890773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).