6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)

C22H20F6N4O4 — CID 87621913

IUPAC6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2ccc(-c3cncc(N4C[C@H]5CNC[C@H]54)c3)cc2[nH]1
InChIInChI=1S/C18H18N4.2C2HF3O2/c1-2-13(6-17-12(1)3-4-21-17)14-5-16(9-19-7-14)22-11-15-8-20-10-18(15)22;2*3-2(4,5)1(6)7/h1-7,9,15,18,20-21H,8,10-11H2;2*(H,6,7)/t15-,18-;;/m1../s1
InChIKeyJZUNDJWEEAFVPY-YXMFKPEJSA-N
MW518.41 g/mol
LogP3.90
Rot. Bonds2

About 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)

6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87621913) has the molecular formula C22H20F6N4O4 and a molecular weight of 518.41 g/mol. Its IUPAC name is 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)
PubChem CID87621913
Molecular FormulaC22H20F6N4O4
Molecular Weight518.41 g/mol
Exact Mass518.14
IUPAC Name6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2ccc(-c3cncc(N4C[C@H]5CNC[C@H]54)c3)cc2[nH]1
InChIInChI=1S/C18H18N4.2C2HF3O2/c1-2-13(6-17-12(1)3-4-21-17)14-5-16(9-19-7-14)22-11-15-8-20-10-18(15)22;2*3-2(4,5)1(6)7/h1-7,9,15,18,20-21H,8,10-11H2;2*(H,6,7)/t15-,18-;;/m1../s1
InChIKeyJZUNDJWEEAFVPY-YXMFKPEJSA-N
XLogP3.90
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid) 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

6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 68915414
(1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid
CID 159656075
6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 22646869
5-[5-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 68917956
(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592603
(2S,5S,7S)-2-[[5-(1H-indol-6-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decane
CID 143702557
7-(5-fluoro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647177
5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)
CID 158751340
2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)
CID 23634912
4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 161206840
6-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-indole
CID 90905265
6-pyridin-4-yl-1H-indole
CID 46315865

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid) (CID 87621913) is 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2ccc(-c3cncc(N4C[C@H]5CNC[C@H]54)c3)cc2[nH]1.
What is the InChIKey of 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JZUNDJWEEAFVPY-YXMFKPEJSA-N. The full InChI is InChI=1S/C18H18N4.2C2HF3O2/c1-2-13(6-17-12(1)3-4-21-17)14-5-16(9-19-7-14)22-11-15-8-20-10-18(15)22;2*3-2(4,5)1(6)7/h1-7,9,15,18,20-21H,8,10-11H2;2*(H,6,7)/t15-,18-;;/m1../s1.
What are the key properties of 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)?
6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.41 g/mol, XLogP of 3.90, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87621913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).