1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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

C40H53N11O3 — CID 86345490

IUPAC1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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]1CCCCN1C2=NN=C3N2C=C(C=C3)O[C@@H]4CC[C@@H](C5=CC=CC=C45)NC(=O)NC6=CC(=NN6C7=CN(N=C7)CCN8CCC(CC8)O)C(C)(C)C
InChIInChI=1S/C40H53N11O3/c1-27-9-7-8-18-49(27)39-45-44-36-15-12-30(26-50(36)39)54-34-14-13-33(31-10-5-6-11-32(31)34)42-38(53)43-37-23-35(40(2,3)4)46-51(37)28-24-41-48(25-28)22-21-47-19-16-29(52)17-20-47/h5-6,10-12,15,23-27,29,33-34,52H,7-9,13-14,16-22H2,1-4H3,(H2,42,43,53)/t27-,33-,34+/m0/s1
InChIKeyDKOARXVNXMUKPL-FBBJSWSOSA-N
MW735.90 g/mol
LogP5.60
Rot. Bonds10

About 1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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 86345490) has the molecular formula C40H53N11O3 and a molecular weight of 735.90 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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 CID86345490
Molecular FormulaC40H53N11O3
Molecular Weight735.90 g/mol
Exact Mass735.43
IUPAC Name1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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]1CCCCN1C2=NN=C3N2C=C(C=C3)O[C@@H]4CC[C@@H](C5=CC=CC=C45)NC(=O)NC6=CC(=NN6C7=CN(N=C7)CCN8CCC(CC8)O)C(C)(C)C
InChIInChI=1S/C40H53N11O3/c1-27-9-7-8-18-49(27)39-45-44-36-15-12-30(26-50(36)39)54-34-14-13-33(31-10-5-6-11-32(31)34)42-38(53)43-37-23-35(40(2,3)4)46-51(37)28-24-41-48(25-28)22-21-47-19-16-29(52)17-20-47/h5-6,10-12,15,23-27,29,33-34,52H,7-9,13-14,16-22H2,1-4H3,(H2,42,43,53)/t27-,33-,34+/m0/s1
InChIKeyDKOARXVNXMUKPL-FBBJSWSOSA-N
XLogP5.60
TPSA143.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity1230

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.90
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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 86345490) is 1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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]1CCCCN1C2=NN=C3N2C=C(C=C3)O[C@@H]4CC[C@@H](C5=CC=CC=C45)NC(=O)NC6=CC(=NN6C7=CN(N=C7)CCN8CCC(CC8)O)C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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 DKOARXVNXMUKPL-FBBJSWSOSA-N. The full InChI is InChI=1S/C40H53N11O3/c1-27-9-7-8-18-49(27)39-45-44-36-15-12-30(26-50(36)39)54-34-14-13-33(31-10-5-6-11-32(31)34)42-38(53)43-37-23-35(40(2,3)4)46-51(37)28-24-41-48(25-28)22-21-47-19-16-29(52)17-20-47/h5-6,10-12,15,23-27,29,33-34,52H,7-9,13-14,16-22H2,1-4H3,(H2,42,43,53)/t27-,33-,34+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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 735.90 g/mol, XLogP of 5.60, 10 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-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-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 86345490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).