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

C42H52ClN9O4 — CID 86343136

IUPAC1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2ccc(Cl)c(OCCCN3CCOCC3)c2)n1
InChIInChI=1S/C42H52ClN9O4/c1-42(2,3)37-27-39(52(48-37)29-12-14-33(43)36(26-29)55-23-9-18-49-21-24-54-25-22-49)45-40(53)44-34-15-16-35(32-11-6-5-10-31(32)34)56-30-13-17-38-46-47-41(51(38)28-30)50-19-7-4-8-20-50/h5-6,10-14,17,26-28,34-35H,4,7-9,15-16,18-25H2,1-3H3,(H2,44,45,53)/t34-,35+/m0/s1
InChIKeyJEKJHZFFBKSUQI-OIDHKYIRSA-N
MW782.39 g/mol
LogP7.73
Rot. Bonds11

About 1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-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-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 86343136) has the molecular formula C42H52ClN9O4 and a molecular weight of 782.39 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-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-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID86343136
Molecular FormulaC42H52ClN9O4
Molecular Weight782.39 g/mol
Exact Mass781.38
IUPAC Name1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2ccc(Cl)c(OCCCN3CCOCC3)c2)n1
InChIInChI=1S/C42H52ClN9O4/c1-42(2,3)37-27-39(52(48-37)29-12-14-33(43)36(26-29)55-23-9-18-49-21-24-54-25-22-49)45-40(53)44-34-15-16-35(32-11-6-5-10-31(32)34)56-30-13-17-38-46-47-41(51(38)28-30)50-19-7-4-8-20-50/h5-6,10-14,17,26-28,34-35H,4,7-9,15-16,18-25H2,1-3H3,(H2,44,45,53)/t34-,35+/m0/s1
InChIKeyJEKJHZFFBKSUQI-OIDHKYIRSA-N
XLogP7.73
TPSA123.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.39
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-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-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 86343136) is 1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-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-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-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-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2ccc(Cl)c(OCCCN3CCOCC3)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-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 JEKJHZFFBKSUQI-OIDHKYIRSA-N. The full InChI is InChI=1S/C42H52ClN9O4/c1-42(2,3)37-27-39(52(48-37)29-12-14-33(43)36(26-29)55-23-9-18-49-21-24-54-25-22-49)45-40(53)44-34-15-16-35(32-11-6-5-10-31(32)34)56-30-13-17-38-46-47-41(51(38)28-30)50-19-7-4-8-20-50/h5-6,10-14,17,26-28,34-35H,4,7-9,15-16,18-25H2,1-3H3,(H2,44,45,53)/t34-,35+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-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-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-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 782.39 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-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 86343136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).