1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)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

C35H41N7O4 — CID 71599792

IUPAC1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)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(OCCO)c4)c4ccccc43)cn12
InChIInChI=1S/C35H41N7O4/c1-22(2)33-39-38-31-16-13-25(21-41(31)33)46-29-15-14-28(26-11-6-7-12-27(26)29)36-34(44)37-32-20-30(35(3,4)5)40-42(32)23-9-8-10-24(19-23)45-18-17-43/h6-13,16,19-22,28-29,43H,14-15,17-18H2,1-5H3,(H2,36,37,44)/t28-,29+/m0/s1
InChIKeyIUKHJIFDCUDQLF-URLMMPGGSA-N
MW623.76 g/mol
LogP6.48
Rot. Bonds9

About 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)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-hydroxyethoxy)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 71599792) has the molecular formula C35H41N7O4 and a molecular weight of 623.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)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-hydroxyethoxy)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 CID71599792
Molecular FormulaC35H41N7O4
Molecular Weight623.76 g/mol
Exact Mass623.32
IUPAC Name1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)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(OCCO)c4)c4ccccc43)cn12
InChIInChI=1S/C35H41N7O4/c1-22(2)33-39-38-31-16-13-25(21-41(31)33)46-29-15-14-28(26-11-6-7-12-27(26)29)36-34(44)37-32-20-30(35(3,4)5)40-42(32)23-9-8-10-24(19-23)45-18-17-43/h6-13,16,19-22,28-29,43H,14-15,17-18H2,1-5H3,(H2,36,37,44)/t28-,29+/m0/s1
InChIKeyIUKHJIFDCUDQLF-URLMMPGGSA-N
XLogP6.48
TPSA127.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)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-hydroxyethoxy)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-hydroxyethoxy)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 71599792) is 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)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-hydroxyethoxy)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-hydroxyethoxy)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(OCCO)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)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 IUKHJIFDCUDQLF-URLMMPGGSA-N. The full InChI is InChI=1S/C35H41N7O4/c1-22(2)33-39-38-31-16-13-25(21-41(31)33)46-29-15-14-28(26-11-6-7-12-27(26)29)36-34(44)37-32-20-30(35(3,4)5)40-42(32)23-9-8-10-24(19-23)45-18-17-43/h6-13,16,19-22,28-29,43H,14-15,17-18H2,1-5H3,(H2,36,37,44)/t28-,29+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)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-hydroxyethoxy)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 623.76 g/mol, XLogP of 6.48, 9 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-[3-(2-hydroxyethoxy)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 71599792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).