1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-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

C37H49N11O2 — CID 86345578

IUPAC1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-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]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccn(CCN(C)C)n4)c4ccccc43)cn12
InChIInChI=1S/C37H49N11O2/c1-25-11-9-10-19-46(25)36-41-40-32-17-14-26(24-47(32)36)50-30-16-15-29(27-12-7-8-13-28(27)30)38-35(49)39-34-23-31(37(2,3)4)42-48(34)33-18-20-45(43-33)22-21-44(5)6/h7-8,12-14,17-18,20,23-25,29-30H,9-11,15-16,19,21-22H2,1-6H3,(H2,38,39,49)/t25-,29-,30+/m0/s1
InChIKeyPTMREIGUVZHIEP-JPHFWNGBSA-N
MW679.87 g/mol
LogP6.13
Rot. Bonds9

About 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-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-(dimethylamino)ethyl]pyrazol-3-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 86345578) has the molecular formula C37H49N11O2 and a molecular weight of 679.87 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-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-(dimethylamino)ethyl]pyrazol-3-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 CID86345578
Molecular FormulaC37H49N11O2
Molecular Weight679.87 g/mol
Exact Mass679.41
IUPAC Name1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-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]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccn(CCN(C)C)n4)c4ccccc43)cn12
InChIInChI=1S/C37H49N11O2/c1-25-11-9-10-19-46(25)36-41-40-32-17-14-26(24-47(32)36)50-30-16-15-29(27-12-7-8-13-28(27)30)38-35(49)39-34-23-31(37(2,3)4)42-48(34)33-18-20-45(43-33)22-21-44(5)6/h7-8,12-14,17-18,20,23-25,29-30H,9-11,15-16,19,21-22H2,1-6H3,(H2,38,39,49)/t25-,29-,30+/m0/s1
InChIKeyPTMREIGUVZHIEP-JPHFWNGBSA-N
XLogP6.13
TPSA122.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-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-(dimethylamino)ethyl]pyrazol-3-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-(dimethylamino)ethyl]pyrazol-3-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 86345578) is 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-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-(dimethylamino)ethyl]pyrazol-3-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-(dimethylamino)ethyl]pyrazol-3-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]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccn(CCN(C)C)n4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-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 PTMREIGUVZHIEP-JPHFWNGBSA-N. The full InChI is InChI=1S/C37H49N11O2/c1-25-11-9-10-19-46(25)36-41-40-32-17-14-26(24-47(32)36)50-30-16-15-29(27-12-7-8-13-28(27)30)38-35(49)39-34-23-31(37(2,3)4)42-48(34)33-18-20-45(43-33)22-21-44(5)6/h7-8,12-14,17-18,20,23-25,29-30H,9-11,15-16,19,21-22H2,1-6H3,(H2,38,39,49)/t25-,29-,30+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-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-(dimethylamino)ethyl]pyrazol-3-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 679.87 g/mol, XLogP of 6.13, 9 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-[1-[2-(dimethylamino)ethyl]pyrazol-3-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 86345578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).