3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine

C24H27BrCl2N4O — CID 90455778

IUPAC3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(C)(COc2cc3nnc(Br)n3cc2C2CC2)CC1
InChIInChI=1S/C24H27BrCl2N4O/c1-15(17-9-18(26)11-19(27)10-17)30-7-5-24(2,6-8-30)14-32-21-12-22-28-29-23(25)31(22)13-20(21)16-3-4-16/h9-13,15-16H,3-8,14H2,1-2H3/t15-/m0/s1
InChIKeyHUFLWMLPXCXKRZ-HNNXBMFYSA-N
MW538.32 g/mol
LogP6.92
Rot. Bonds6

About 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine

3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 90455778) has the molecular formula C24H27BrCl2N4O and a molecular weight of 538.32 g/mol. Its IUPAC name is 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID90455778
Molecular FormulaC24H27BrCl2N4O
Molecular Weight538.32 g/mol
Exact Mass536.07
IUPAC Name3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(C)(COc2cc3nnc(Br)n3cc2C2CC2)CC1
InChIInChI=1S/C24H27BrCl2N4O/c1-15(17-9-18(26)11-19(27)10-17)30-7-5-24(2,6-8-30)14-32-21-12-22-28-29-23(25)31(22)13-20(21)16-3-4-16/h9-13,15-16H,3-8,14H2,1-2H3/t15-/m0/s1
InChIKeyHUFLWMLPXCXKRZ-HNNXBMFYSA-N
XLogP6.92
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.32
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine (CID 90455778) is 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine is C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(C)(COc2cc3nnc(Br)n3cc2C2CC2)CC1.
What is the InChIKey of 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is HUFLWMLPXCXKRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27BrCl2N4O/c1-15(17-9-18(26)11-19(27)10-17)30-7-5-24(2,6-8-30)14-32-21-12-22-28-29-23(25)31(22)13-20(21)16-3-4-16/h9-13,15-16H,3-8,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine?
3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 538.32 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 90455778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).