[(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

C23H28N6O2 — CID 137354362

IUPAC[(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
SMILESCN1CCC[C@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12
InChIInChI=1S/C23H28N6O2/c1-23(12-5-13-28(23)2)21-27-26-20-11-8-15(14-29(20)21)31-19-10-9-18(25-22(24)30)16-6-3-4-7-17(16)19/h3-4,6-8,11,14,18-19H,5,9-10,12-13H2,1-2H3,(H3,24,25,30)/t18-,19+,23+/m0/s1
InChIKeyPPGMZSHXTOKLGD-YCRNBWNJSA-N
MW420.52 g/mol
LogP3.29
Rot. Bonds4

About [(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

[(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 (PubChem CID 137354362) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID137354362
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name[(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
SMILESCN1CCC[C@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12
InChIInChI=1S/C23H28N6O2/c1-23(12-5-13-28(23)2)21-27-26-20-11-8-15(14-29(20)21)31-19-10-9-18(25-22(24)30)16-6-3-4-7-17(16)19/h3-4,6-8,11,14,18-19H,5,9-10,12-13H2,1-2H3,(H3,24,25,30)/t18-,19+,23+/m0/s1
InChIKeyPPGMZSHXTOKLGD-YCRNBWNJSA-N
XLogP3.29
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1CCC[C@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12.
What is the InChIKey of [(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?
The InChIKey is PPGMZSHXTOKLGD-YCRNBWNJSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(12-5-13-28(23)2)21-27-26-20-11-8-15(14-29(20)21)31-19-10-9-18(25-22(24)30)16-6-3-4-7-17(16)19/h3-4,6-8,11,14,18-19H,5,9-10,12-13H2,1-2H3,(H3,24,25,30)/t18-,19+,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 420.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 137354362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).