1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

C17H17BrFN5O — CID 95154280

IUPAC1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1F)c1nnc2ccccn12
InChIInChI=1S/C17H17BrFN5O/c1-10(2)15(16-23-22-14-5-3-4-8-24(14)16)21-17(25)20-13-7-6-11(18)9-12(13)19/h3-10,15H,1-2H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyFOQJHHFQDYOVQD-HNNXBMFYSA-N
MW406.26 g/mol
LogP4.15
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (PubChem CID 95154280) has the molecular formula C17H17BrFN5O and a molecular weight of 406.26 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
PubChem CID95154280
Molecular FormulaC17H17BrFN5O
Molecular Weight406.26 g/mol
Exact Mass405.06
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1F)c1nnc2ccccn12
InChIInChI=1S/C17H17BrFN5O/c1-10(2)15(16-23-22-14-5-3-4-8-24(14)16)21-17(25)20-13-7-6-11(18)9-12(13)19/h3-10,15H,1-2H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyFOQJHHFQDYOVQD-HNNXBMFYSA-N
XLogP4.15
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-3-[(1R)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 95154279
3-[2-[[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamoylamino]phenyl]sulfanylpropanamide
CID 56557162
1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 110922336
(E)-3-(4-fluorophenyl)-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 23474073
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126351483
1-(2-chloro-4-iodophenyl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 112825620
1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea
CID 97359222
2-(2,4-dichlorophenoxy)-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 23474049
1-(4-bromo-2-fluorophenyl)-3-(4-methylpentan-2-yl)urea
CID 154969132
3,4,5-trimethoxy-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 23474062
7-fluoro-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 71847322

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (CID 95154280) is 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is CC(C)[C@H](NC(=O)Nc1ccc(Br)cc1F)c1nnc2ccccn12.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The InChIKey is FOQJHHFQDYOVQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17BrFN5O/c1-10(2)15(16-23-22-14-5-3-4-8-24(14)16)21-17(25)20-13-7-6-11(18)9-12(13)19/h3-10,15H,1-2H3,(H2,20,21,25)/t15-/m0/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea has a molecular weight of 406.26 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 95154280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).