1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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

C38H51N11O2 — CID 86345776

IUPAC1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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
SMILESCCN(C)CCN1C=C(C=N1)N2C(=CC(=N2)C(C)(C)C)NC(=O)N[C@H]3CC[C@H](C4=CC=CC=C34)OC5=CN6C(=NN=C6N7CCCC[C@@H]7C)C=C5
InChIInChI=1S/C38H51N11O2/c1-7-45(6)20-21-46-24-27(23-39-46)49-35(22-33(44-49)38(3,4)5)41-36(50)40-31-16-17-32(30-14-9-8-13-29(30)31)51-28-15-18-34-42-43-37(48(34)25-28)47-19-11-10-12-26(47)2/h8-9,13-15,18,22-26,31-32H,7,10-12,16-17,19-21H2,1-6H3,(H2,40,41,50)/t26-,31-,32+/m0/s1
InChIKeyBIUSVNJNAYIDLF-XBZWSRNISA-N
MW693.90 g/mol
LogP6.10
Rot. Bonds11

About 1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 86345776) has the molecular formula C38H51N11O2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 CID86345776
Molecular FormulaC38H51N11O2
Molecular Weight693.90 g/mol
Exact Mass693.42
IUPAC Name1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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
SMILESCCN(C)CCN1C=C(C=N1)N2C(=CC(=N2)C(C)(C)C)NC(=O)N[C@H]3CC[C@H](C4=CC=CC=C34)OC5=CN6C(=NN=C6N7CCCC[C@@H]7C)C=C5
InChIInChI=1S/C38H51N11O2/c1-7-45(6)20-21-46-24-27(23-39-46)49-35(22-33(44-49)38(3,4)5)41-36(50)40-31-16-17-32(30-14-9-8-13-29(30)31)51-28-15-18-34-42-43-37(48(34)25-28)47-19-11-10-12-26(47)2/h8-9,13-15,18,22-26,31-32H,7,10-12,16-17,19-21H2,1-6H3,(H2,40,41,50)/t26-,31-,32+/m0/s1
InChIKeyBIUSVNJNAYIDLF-XBZWSRNISA-N
XLogP6.10
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity1140

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 86345776) is 1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 CCN(C)CCN1C=C(C=N1)N2C(=CC(=N2)C(C)(C)C)NC(=O)N[C@H]3CC[C@H](C4=CC=CC=C34)OC5=CN6C(=NN=C6N7CCCC[C@@H]7C)C=C5.
What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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 BIUSVNJNAYIDLF-XBZWSRNISA-N. The full InChI is InChI=1S/C38H51N11O2/c1-7-45(6)20-21-46-24-27(23-39-46)49-35(22-33(44-49)38(3,4)5)41-36(50)40-31-16-17-32(30-14-9-8-13-29(30)31)51-28-15-18-34-42-43-37(48(34)25-28)47-19-11-10-12-26(47)2/h8-9,13-15,18,22-26,31-32H,7,10-12,16-17,19-21H2,1-6H3,(H2,40,41,50)/t26-,31-,32+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 693.90 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]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 86345776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).