1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C37H44N8O3 — CID 86687048

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCC(CO)CC5)n4c3)c3ccccc32)cc1
InChIInChI=1S/C37H44N8O3/c1-24-9-11-26(12-10-24)45-34(21-32(42-45)37(2,3)4)39-35(47)38-30-14-15-31(29-8-6-5-7-28(29)30)48-27-13-16-33-40-41-36(44(33)22-27)43-19-17-25(23-46)18-20-43/h5-13,16,21-22,25,30-31,46H,14-15,17-20,23H2,1-4H3,(H2,38,39,47)/t30-,31+/m0/s1
InChIKeyJUCVIQPUESHERW-IOWSJCHKSA-N
MW648.81 g/mol
LogP6.51
Rot. Bonds7

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-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-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 86687048) has the molecular formula C37H44N8O3 and a molecular weight of 648.81 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-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-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID86687048
Molecular FormulaC37H44N8O3
Molecular Weight648.81 g/mol
Exact Mass648.35
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCC(CO)CC5)n4c3)c3ccccc32)cc1
InChIInChI=1S/C37H44N8O3/c1-24-9-11-26(12-10-24)45-34(21-32(42-45)37(2,3)4)39-35(47)38-30-14-15-31(29-8-6-5-7-28(29)30)48-27-13-16-33-40-41-36(44(33)22-27)43-19-17-25(23-46)18-20-43/h5-13,16,21-22,25,30-31,46H,14-15,17-20,23H2,1-4H3,(H2,38,39,47)/t30-,31+/m0/s1
InChIKeyJUCVIQPUESHERW-IOWSJCHKSA-N
XLogP6.51
TPSA121.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-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-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 86687048) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-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-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-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-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCC(CO)CC5)n4c3)c3ccccc32)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is JUCVIQPUESHERW-IOWSJCHKSA-N. The full InChI is InChI=1S/C37H44N8O3/c1-24-9-11-26(12-10-24)45-34(21-32(42-45)37(2,3)4)39-35(47)38-30-14-15-31(29-8-6-5-7-28(29)30)48-27-13-16-33-40-41-36(44(33)22-27)43-19-17-25(23-46)18-20-43/h5-13,16,21-22,25,30-31,46H,14-15,17-20,23H2,1-4H3,(H2,38,39,47)/t30-,31+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-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-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-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 648.81 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-(hydroxymethyl)piperidin-1-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 86687048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).