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

C34H43N7O4S — CID 129277227

IUPAC1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN1CCC[C@@H](c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(NS(C)(=O)=O)cc(C(C)(C)C)c5)c5ccccc54)cn23)C1
InChIInChI=1S/C34H43N7O4S/c1-34(2,3)23-17-24(19-25(18-23)39-46(5,43)44)35-33(42)36-29-13-14-30(28-11-7-6-10-27(28)29)45-26-12-15-31-37-38-32(41(31)21-26)22-9-8-16-40(4)20-22/h6-7,10-12,15,17-19,21-22,29-30,39H,8-9,13-14,16,20H2,1-5H3,(H2,35,36,42)/t22-,29+,30-/m1/s1
InChIKeyNKJJUFFZSFDEKB-ZDERHKTGSA-N
MW645.83 g/mol
LogP5.98
Rot. Bonds7

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

1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129277227) has the molecular formula C34H43N7O4S and a molecular weight of 645.83 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-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-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID129277227
Molecular FormulaC34H43N7O4S
Molecular Weight645.83 g/mol
Exact Mass645.31
IUPAC Name1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN1CCC[C@@H](c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(NS(C)(=O)=O)cc(C(C)(C)C)c5)c5ccccc54)cn23)C1
InChIInChI=1S/C34H43N7O4S/c1-34(2,3)23-17-24(19-25(18-23)39-46(5,43)44)35-33(42)36-29-13-14-30(28-11-7-6-10-27(28)29)45-26-12-15-31-37-38-32(41(31)21-26)22-9-8-16-40(4)20-22/h6-7,10-12,15,17-19,21-22,29-30,39H,8-9,13-14,16,20H2,1-5H3,(H2,35,36,42)/t22-,29+,30-/m1/s1
InChIKeyNKJJUFFZSFDEKB-ZDERHKTGSA-N
XLogP5.98
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-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-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-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-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129277227) is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-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-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-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-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN1CCC[C@@H](c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(NS(C)(=O)=O)cc(C(C)(C)C)c5)c5ccccc54)cn23)C1.
What is the InChIKey of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is NKJJUFFZSFDEKB-ZDERHKTGSA-N. The full InChI is InChI=1S/C34H43N7O4S/c1-34(2,3)23-17-24(19-25(18-23)39-46(5,43)44)35-33(42)36-29-13-14-30(28-11-7-6-10-27(28)29)45-26-12-15-31-37-38-32(41(31)21-26)22-9-8-16-40(4)20-22/h6-7,10-12,15,17-19,21-22,29-30,39H,8-9,13-14,16,20H2,1-5H3,(H2,35,36,42)/t22-,29+,30-/m1/s1.
What are the key properties of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-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 645.83 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(3R)-1-methylpiperidin-3-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 129277227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).