1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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

C37H46N8O3 — CID 71585180

IUPAC1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C37H46N8O3/c1-24(2)35-41-40-33-18-15-27(23-44(33)35)48-31-17-16-30(28-13-8-9-14-29(28)31)38-36(46)39-34-22-32(37(3,4)5)42-45(34)25-11-10-12-26(21-25)47-20-19-43(6)7/h8-15,18,21-24,30-31H,16-17,19-20H2,1-7H3,(H2,38,39,46)/t30-,31+/m0/s1
InChIKeyMREGYRLOLXAEPT-IOWSJCHKSA-N
MW650.83 g/mol
LogP7.05
Rot. Bonds10

About 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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 71585180) has the molecular formula C37H46N8O3 and a molecular weight of 650.83 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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 CID71585180
Molecular FormulaC37H46N8O3
Molecular Weight650.83 g/mol
Exact Mass650.37
IUPAC Name1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C37H46N8O3/c1-24(2)35-41-40-33-18-15-27(23-44(33)35)48-31-17-16-30(28-13-8-9-14-29(28)31)38-36(46)39-34-22-32(37(3,4)5)42-45(34)25-11-10-12-26(21-25)47-20-19-43(6)7/h8-15,18,21-24,30-31H,16-17,19-20H2,1-7H3,(H2,38,39,46)/t30-,31+/m0/s1
InChIKeyMREGYRLOLXAEPT-IOWSJCHKSA-N
XLogP7.05
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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 71585180) is 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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 MREGYRLOLXAEPT-IOWSJCHKSA-N. The full InChI is InChI=1S/C37H46N8O3/c1-24(2)35-41-40-33-18-15-27(23-44(33)35)48-31-17-16-30(28-13-8-9-14-29(28)31)38-36(46)39-34-22-32(37(3,4)5)42-45(34)25-11-10-12-26(21-25)47-20-19-43(6)7/h8-15,18,21-24,30-31H,16-17,19-20H2,1-7H3,(H2,38,39,46)/t30-,31+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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 650.83 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-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 71585180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).