1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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

C39H50N10O3 — CID 86345651

IUPAC1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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-c4cccc(OCCN(C)C)n4)c4ccccc43)cn12
InChIInChI=1S/C39H50N10O3/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50)/t26-,30-,31+/m0/s1
InChIKeyJQAZHCPFFLFIHZ-HOSFBAFGSA-N
MW706.90 g/mol
LogP6.70
Rot. Bonds10

About 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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-(dimethylamino)ethoxy]-2-pyridinyl]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 86345651) has the molecular formula C39H50N10O3 and a molecular weight of 706.90 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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-(dimethylamino)ethoxy]-2-pyridinyl]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 CID86345651
Molecular FormulaC39H50N10O3
Molecular Weight706.90 g/mol
Exact Mass706.41
IUPAC Name1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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-c4cccc(OCCN(C)C)n4)c4ccccc43)cn12
InChIInChI=1S/C39H50N10O3/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50)/t26-,30-,31+/m0/s1
InChIKeyJQAZHCPFFLFIHZ-HOSFBAFGSA-N
XLogP6.70
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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-(dimethylamino)ethoxy]-2-pyridinyl]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-(dimethylamino)ethoxy]-2-pyridinyl]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 86345651) is 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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-(dimethylamino)ethoxy]-2-pyridinyl]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-(dimethylamino)ethoxy]-2-pyridinyl]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-c4cccc(OCCN(C)C)n4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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 JQAZHCPFFLFIHZ-HOSFBAFGSA-N. The full InChI is InChI=1S/C39H50N10O3/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50)/t26-,30-,31+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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-(dimethylamino)ethoxy]-2-pyridinyl]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 706.90 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]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 86345651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).