1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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

C39H53N11O3 — CID 86345492

IUPAC1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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
SMILESCOCCN(C)CCn1cc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)cn1
InChIInChI=1S/C39H53N11O3/c1-27-11-9-10-18-48(27)38-44-43-35-17-14-29(26-49(35)38)53-33-16-15-32(30-12-7-8-13-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)20-19-46(5)21-22-52-6/h7-8,12-14,17,23-27,32-33H,9-11,15-16,18-22H2,1-6H3,(H2,41,42,51)/t27-,32-,33+/m0/s1
InChIKeyAQZAZQHKUDNNHA-ZIINUWHCSA-N
MW723.93 g/mol
LogP6.14
Rot. Bonds12

About 1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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-[2-methoxyethyl(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 86345492) has the molecular formula C39H53N11O3 and a molecular weight of 723.93 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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-[2-methoxyethyl(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 CID86345492
Molecular FormulaC39H53N11O3
Molecular Weight723.93 g/mol
Exact Mass723.43
IUPAC Name1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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
SMILESCOCCN(C)CCn1cc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)cn1
InChIInChI=1S/C39H53N11O3/c1-27-11-9-10-18-48(27)38-44-43-35-17-14-29(26-49(35)38)53-33-16-15-32(30-12-7-8-13-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)20-19-46(5)21-22-52-6/h7-8,12-14,17,23-27,32-33H,9-11,15-16,18-22H2,1-6H3,(H2,41,42,51)/t27-,32-,33+/m0/s1
InChIKeyAQZAZQHKUDNNHA-ZIINUWHCSA-N
XLogP6.14
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.93
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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-[2-methoxyethyl(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 86345492) is 1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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-[2-methoxyethyl(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-[2-methoxyethyl(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 COCCN(C)CCn1cc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)cn1.
What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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 AQZAZQHKUDNNHA-ZIINUWHCSA-N. The full InChI is InChI=1S/C39H53N11O3/c1-27-11-9-10-18-48(27)38-44-43-35-17-14-29(26-49(35)38)53-33-16-15-32(30-12-7-8-13-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)20-19-46(5)21-22-52-6/h7-8,12-14,17,23-27,32-33H,9-11,15-16,18-22H2,1-6H3,(H2,41,42,51)/t27-,32-,33+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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-[2-methoxyethyl(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 723.93 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(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 86345492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).