2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline

C24H23F3N6 — CID 71004781

IUPAC2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline
SMILESCCc1cccc2ccc(-c3nnc4ccc(C(N5C[C@@H]6C[C@H]5CN6)C(F)(F)F)cn34)nc12
InChIInChI=1S/C24H23F3N6/c1-2-14-4-3-5-15-6-8-19(29-21(14)15)23-31-30-20-9-7-16(12-33(20)23)22(24(25,26)27)32-13-17-10-18(32)11-28-17/h3-9,12,17-18,22,28H,2,10-11,13H2,1H3/t17-,18-,22?/m0/s1
InChIKeySCZDQKIPBLGMKU-KJMDXERQSA-N
MW452.48 g/mol
LogP4.16
Rot. Bonds4

About 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline

2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline (PubChem CID 71004781) has the molecular formula C24H23F3N6 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline.

Molecular Properties

Compound Name2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline
PubChem CID71004781
Molecular FormulaC24H23F3N6
Molecular Weight452.48 g/mol
Exact Mass452.19
IUPAC Name2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline
SMILESCCc1cccc2ccc(-c3nnc4ccc(C(N5C[C@@H]6C[C@H]5CN6)C(F)(F)F)cn34)nc12
InChIInChI=1S/C24H23F3N6/c1-2-14-4-3-5-15-6-8-19(29-21(14)15)23-31-30-20-9-7-16(12-33(20)23)22(24(25,26)27)32-13-17-10-18(32)11-28-17/h3-9,12,17-18,22,28H,2,10-11,13H2,1H3/t17-,18-,22?/m0/s1
InChIKeySCZDQKIPBLGMKU-KJMDXERQSA-N
XLogP4.16
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline with MolForge

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Related Compounds

CID 46911863
CID 46911863
CID 72202701
CID 72202701
CID 24871823
CID 24871823
CID 60182388
CID 60182388
CID 25195294
CID 25195294
CID 24905152
CID 24905152
CID 127045762
CID 127045762
CID 44206063
CID 44206063
CID 60182364
CID 60182364
CID 11538251
CID 11538251
CID 11581252
CID 11581252
CID 19605714
CID 19605714

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline?
The IUPAC name of 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline (CID 71004781) is 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline.
What is the SMILES notation for 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline?
The canonical SMILES for 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline is CCc1cccc2ccc(-c3nnc4ccc(C(N5C[C@@H]6C[C@H]5CN6)C(F)(F)F)cn34)nc12.
What is the InChIKey of 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline?
The InChIKey is SCZDQKIPBLGMKU-KJMDXERQSA-N. The full InChI is InChI=1S/C24H23F3N6/c1-2-14-4-3-5-15-6-8-19(29-21(14)15)23-31-30-20-9-7-16(12-33(20)23)22(24(25,26)27)32-13-17-10-18(32)11-28-17/h3-9,12,17-18,22,28H,2,10-11,13H2,1H3/t17-,18-,22?/m0/s1.
What are the key properties of 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline?
2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline has a molecular weight of 452.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline is sourced from PubChem (CID 71004781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).