[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C22H27N5O2 — CID 137354725

IUPAC[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCCC(CC)c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12
InChIInChI=1S/C22H27N5O2/c1-3-14(4-2)21-26-25-20-12-9-15(13-27(20)21)29-19-11-10-18(24-22(23)28)16-7-5-6-8-17(16)19/h5-9,12-14,18-19H,3-4,10-11H2,1-2H3,(H3,23,24,28)/t18-,19+/m0/s1
InChIKeyRJGITARGOZYURI-RBUKOAKNSA-N
MW393.49 g/mol
LogP4.26
Rot. Bonds6

About [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 137354725) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID137354725
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCCC(CC)c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12
InChIInChI=1S/C22H27N5O2/c1-3-14(4-2)21-26-25-20-12-9-15(13-27(20)21)29-19-11-10-18(24-22(23)28)16-7-5-6-8-17(16)19/h5-9,12-14,18-19H,3-4,10-11H2,1-2H3,(H3,23,24,28)/t18-,19+/m0/s1
InChIKeyRJGITARGOZYURI-RBUKOAKNSA-N
XLogP4.26
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea with MolForge

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Related Compounds

[(1S,4R)-4-[[3-[(2R)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137354362
1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 162192597
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate
CID 153116144
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 71599790
1-cyclopropyl-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 123825111
CID 159013463
CID 159013463
CID 157170890
CID 157170890
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
CID 139351411
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
CID 139351410
ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate
CID 137355097
CID 154040394
CID 154040394
[4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol
CID 123888359

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 137354725) is [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CCC(CC)c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12.
What is the InChIKey of [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is RJGITARGOZYURI-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-14(4-2)21-26-25-20-12-9-15(13-27(20)21)29-19-11-10-18(24-22(23)28)16-7-5-6-8-17(16)19/h5-9,12-14,18-19H,3-4,10-11H2,1-2H3,(H3,23,24,28)/t18-,19+/m0/s1.
What are the key properties of [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 393.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 137354725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).