1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea

C35H44N10O3 — CID 123676176

IUPAC1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea
SMILESCC(C)c1cc(NC(=O)NC2CCC(Oc3ccc4nnc(N5C(C)CCCC5C)n4c3)c3ccccc32)n(-c2cnn(CCO)c2)n1
InChIInChI=1S/C35H44N10O3/c1-22(2)30-18-33(45(41-30)25-19-36-42(20-25)16-17-46)38-34(47)37-29-13-14-31(28-11-6-5-10-27(28)29)48-26-12-15-32-39-40-35(43(32)21-26)44-23(3)8-7-9-24(44)4/h5-6,10-12,15,18-24,29,31,46H,7-9,13-14,16-17H2,1-4H3,(H2,37,38,47)
InChIKeyOFRYZHPDXURNES-UHFFFAOYSA-N
MW652.80 g/mol
LogP5.77
Rot. Bonds9

About 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea

1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea (PubChem CID 123676176) has the molecular formula C35H44N10O3 and a molecular weight of 652.80 g/mol. Its IUPAC name is 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea
PubChem CID123676176
Molecular FormulaC35H44N10O3
Molecular Weight652.80 g/mol
Exact Mass652.36
IUPAC Name1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea
SMILESCC(C)c1cc(NC(=O)NC2CCC(Oc3ccc4nnc(N5C(C)CCCC5C)n4c3)c3ccccc32)n(-c2cnn(CCO)c2)n1
InChIInChI=1S/C35H44N10O3/c1-22(2)30-18-33(45(41-30)25-19-36-42(20-25)16-17-46)38-34(47)37-29-13-14-31(28-11-6-5-10-27(28)29)48-26-12-15-32-39-40-35(43(32)21-26)44-23(3)8-7-9-24(44)4/h5-6,10-12,15,18-24,29,31,46H,7-9,13-14,16-17H2,1-4H3,(H2,37,38,47)
InChIKeyOFRYZHPDXURNES-UHFFFAOYSA-N
XLogP5.77
TPSA139.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea?
The IUPAC name of 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea (CID 123676176) is 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea is CC(C)c1cc(NC(=O)NC2CCC(Oc3ccc4nnc(N5C(C)CCCC5C)n4c3)c3ccccc32)n(-c2cnn(CCO)c2)n1.
What is the InChIKey of 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea?
The InChIKey is OFRYZHPDXURNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N10O3/c1-22(2)30-18-33(45(41-30)25-19-36-42(20-25)16-17-46)38-34(47)37-29-13-14-31(28-11-6-5-10-27(28)29)48-26-12-15-32-39-40-35(43(32)21-26)44-23(3)8-7-9-24(44)4/h5-6,10-12,15,18-24,29,31,46H,7-9,13-14,16-17H2,1-4H3,(H2,37,38,47).
What are the key properties of 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea?
1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea has a molecular weight of 652.80 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 123676176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).