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

C40H51N9O3 — CID 86687207

IUPAC1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C40H51N9O3/c1-27-12-9-10-21-47(27)39-44-43-36-20-17-30(26-48(36)39)52-34-19-18-33(31-15-7-8-16-32(31)34)41-38(50)42-37-25-35(40(2,3)4)45-49(37)28-13-11-14-29(24-28)51-23-22-46(5)6/h7-8,11,13-17,20,24-27,33-34H,9-10,12,18-19,21-23H2,1-6H3,(H2,41,42,50)/t27-,33+,34-/m1/s1
InChIKeySKSUDAWXICVVEY-LKDIDBIPSA-N
MW705.91 g/mol
LogP7.31
Rot. Bonds10

About 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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 86687207) has the molecular formula C40H51N9O3 and a molecular weight of 705.91 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID86687207
Molecular FormulaC40H51N9O3
Molecular Weight705.91 g/mol
Exact Mass705.41
IUPAC Name1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C40H51N9O3/c1-27-12-9-10-21-47(27)39-44-43-36-20-17-30(26-48(36)39)52-34-19-18-33(31-15-7-8-16-32(31)34)41-38(50)42-37-25-35(40(2,3)4)45-49(37)28-13-11-14-29(24-28)51-23-22-46(5)6/h7-8,11,13-17,20,24-27,33-34H,9-10,12,18-19,21-23H2,1-6H3,(H2,41,42,50)/t27-,33+,34-/m1/s1
InChIKeySKSUDAWXICVVEY-LKDIDBIPSA-N
XLogP7.31
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 86687207) is 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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 SKSUDAWXICVVEY-LKDIDBIPSA-N. The full InChI is InChI=1S/C40H51N9O3/c1-27-12-9-10-21-47(27)39-44-43-36-20-17-30(26-48(36)39)52-34-19-18-33(31-15-7-8-16-32(31)34)41-38(50)42-37-25-35(40(2,3)4)45-49(37)28-13-11-14-29(24-28)51-23-22-46(5)6/h7-8,11,13-17,20,24-27,33-34H,9-10,12,18-19,21-23H2,1-6H3,(H2,41,42,50)/t27-,33+,34-/m1/s1.
What are the key properties of 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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 705.91 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R)-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 86687207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).