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

C28H35N7O2 — CID 71599790

IUPAC1-(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
SMILESCC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4C)c4ccccc43)cn12
InChIInChI=1S/C28H35N7O2/c1-17(2)26-32-31-24-14-11-18(16-35(24)26)37-22-13-12-21(19-9-7-8-10-20(19)22)29-27(36)30-25-15-23(28(3,4)5)33-34(25)6/h7-11,14-17,21-22H,12-13H2,1-6H3,(H2,29,30,36)/t21-,22+/m0/s1
InChIKeyFBVITWOBMBQCDO-FCHUYYIVSA-N
MW501.64 g/mol
LogP5.66
Rot. Bonds5

About 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

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 (PubChem CID 71599790) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID71599790
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name1-(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
SMILESCC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4C)c4ccccc43)cn12
InChIInChI=1S/C28H35N7O2/c1-17(2)26-32-31-24-14-11-18(16-35(24)26)37-22-13-12-21(19-9-7-8-10-20(19)22)29-27(36)30-25-15-23(28(3,4)5)33-34(25)6/h7-11,14-17,21-22H,12-13H2,1-6H3,(H2,29,30,36)/t21-,22+/m0/s1
InChIKeyFBVITWOBMBQCDO-FCHUYYIVSA-N
XLogP5.66
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4C)c4ccccc43)cn12.
What is the InChIKey of 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?
The InChIKey is FBVITWOBMBQCDO-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-17(2)26-32-31-24-14-11-18(16-35(24)26)37-22-13-12-21(19-9-7-8-10-20(19)22)29-27(36)30-25-15-23(28(3,4)5)33-34(25)6/h7-11,14-17,21-22H,12-13H2,1-6H3,(H2,29,30,36)/t21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.64 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71599790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).