2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide

C21H24BrF2N5O2 — CID 142870200

IUPAC2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide
SMILESCCC(N)(CC)C(=O)N[C@H](COCc1ccc(F)cc1F)c1nnc2ccc(Br)cn12
InChIInChI=1S/C21H24BrF2N5O2/c1-3-21(25,4-2)20(30)26-17(12-31-11-13-5-7-15(23)9-16(13)24)19-28-27-18-8-6-14(22)10-29(18)19/h5-10,17H,3-4,11-12,25H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyQZWKYBADTVFXRA-QGZVFWFLSA-N
MW496.36 g/mol
LogP3.66
Rot. Bonds9

About 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide

2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide (PubChem CID 142870200) has the molecular formula C21H24BrF2N5O2 and a molecular weight of 496.36 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide
PubChem CID142870200
Molecular FormulaC21H24BrF2N5O2
Molecular Weight496.36 g/mol
Exact Mass495.11
IUPAC Name2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide
SMILESCCC(N)(CC)C(=O)N[C@H](COCc1ccc(F)cc1F)c1nnc2ccc(Br)cn12
InChIInChI=1S/C21H24BrF2N5O2/c1-3-21(25,4-2)20(30)26-17(12-31-11-13-5-7-15(23)9-16(13)24)19-28-27-18-8-6-14(22)10-29(18)19/h5-10,17H,3-4,11-12,25H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyQZWKYBADTVFXRA-QGZVFWFLSA-N
XLogP3.66
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide?
The IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide (CID 142870200) is 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide is CCC(N)(CC)C(=O)N[C@H](COCc1ccc(F)cc1F)c1nnc2ccc(Br)cn12.
What is the InChIKey of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide?
The InChIKey is QZWKYBADTVFXRA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24BrF2N5O2/c1-3-21(25,4-2)20(30)26-17(12-31-11-13-5-7-15(23)9-16(13)24)19-28-27-18-8-6-14(22)10-29(18)19/h5-10,17H,3-4,11-12,25H2,1-2H3,(H,26,30)/t17-/m1/s1.
What are the key properties of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide?
2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide has a molecular weight of 496.36 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2,4-difluorophenyl)methoxy]ethyl]-2-ethylbutanamide is sourced from PubChem (CID 142870200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).