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

C36H44N10O4 — CID 121283699

IUPAC1-[3-tert-butyl-1-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnnc(OCCO)c4)c4ccccc43)cn12
InChIInChI=1S/C36H44N10O4/c1-23-9-7-8-16-44(23)35-42-40-31-15-12-25(22-45(31)35)50-29-14-13-28(26-10-5-6-11-27(26)29)38-34(48)39-32-20-30(36(2,3)4)43-46(32)24-19-33(41-37-21-24)49-18-17-47/h5-6,10-12,15,19-23,28-29,47H,7-9,13-14,16-18H2,1-4H3,(H2,38,39,48)/t23-,28-,29+/m0/s1
InChIKeyYKDBHMWSGHNSPG-WTWMYVDVSA-N
MW680.81 g/mol
LogP5.53
Rot. Bonds9

About 1-[3-tert-butyl-1-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 121283699) has the molecular formula C36H44N10O4 and a molecular weight of 680.81 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID121283699
Molecular FormulaC36H44N10O4
Molecular Weight680.81 g/mol
Exact Mass680.35
IUPAC Name1-[3-tert-butyl-1-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnnc(OCCO)c4)c4ccccc43)cn12
InChIInChI=1S/C36H44N10O4/c1-23-9-7-8-16-44(23)35-42-40-31-15-12-25(22-45(31)35)50-29-14-13-28(26-10-5-6-11-27(26)29)38-34(48)39-32-20-30(36(2,3)4)43-46(32)24-19-33(41-37-21-24)49-18-17-47/h5-6,10-12,15,19-23,28-29,47H,7-9,13-14,16-18H2,1-4H3,(H2,38,39,48)/t23-,28-,29+/m0/s1
InChIKeyYKDBHMWSGHNSPG-WTWMYVDVSA-N
XLogP5.53
TPSA156.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[3-tert-butyl-1-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 121283699) is 1-[3-tert-butyl-1-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnnc(OCCO)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is YKDBHMWSGHNSPG-WTWMYVDVSA-N. The full InChI is InChI=1S/C36H44N10O4/c1-23-9-7-8-16-44(23)35-42-40-31-15-12-25(22-45(31)35)50-29-14-13-28(26-10-5-6-11-27(26)29)38-34(48)39-32-20-30(36(2,3)4)43-46(32)24-19-33(41-37-21-24)49-18-17-47/h5-6,10-12,15,19-23,28-29,47H,7-9,13-14,16-18H2,1-4H3,(H2,38,39,48)/t23-,28-,29+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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 680.81 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[6-(2-hydroxyethoxy)pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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 121283699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).