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

C36H47N7O4S — CID 129299703

IUPAC1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCNCCCC1(c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(CNS(C)(=O)=O)cc(C(C)(C)C)c5)c5ccccc54)cn23)CC1
InChIInChI=1S/C36H47N7O4S/c1-35(2,3)25-19-24(22-38-48(5,45)46)20-26(21-25)39-34(44)40-30-12-13-31(29-10-7-6-9-28(29)30)47-27-11-14-32-41-42-33(43(32)23-27)36(16-17-36)15-8-18-37-4/h6-7,9-11,14,19-21,23,30-31,37-38H,8,12-13,15-18,22H2,1-5H3,(H2,39,40,44)/t30-,31+/m0/s1
InChIKeyQNLZXNRLOIVVFD-IOWSJCHKSA-N
MW673.88 g/mol
LogP5.88
Rot. Bonds12

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

1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129299703) has the molecular formula C36H47N7O4S and a molecular weight of 673.88 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[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-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID129299703
Molecular FormulaC36H47N7O4S
Molecular Weight673.88 g/mol
Exact Mass673.34
IUPAC Name1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCNCCCC1(c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(CNS(C)(=O)=O)cc(C(C)(C)C)c5)c5ccccc54)cn23)CC1
InChIInChI=1S/C36H47N7O4S/c1-35(2,3)25-19-24(22-38-48(5,45)46)20-26(21-25)39-34(44)40-30-12-13-31(29-10-7-6-9-28(29)30)47-27-11-14-32-41-42-33(43(32)23-27)36(16-17-36)15-8-18-37-4/h6-7,9-11,14,19-21,23,30-31,37-38H,8,12-13,15-18,22H2,1-5H3,(H2,39,40,44)/t30-,31+/m0/s1
InChIKeyQNLZXNRLOIVVFD-IOWSJCHKSA-N
XLogP5.88
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.88
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[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-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129299703) is 1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[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-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[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-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CNCCCC1(c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(CNS(C)(=O)=O)cc(C(C)(C)C)c5)c5ccccc54)cn23)CC1.
What is the InChIKey of 1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is QNLZXNRLOIVVFD-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H47N7O4S/c1-35(2,3)25-19-24(22-38-48(5,45)46)20-26(21-25)39-34(44)40-30-12-13-31(29-10-7-6-9-28(29)30)47-27-11-14-32-41-42-33(43(32)23-27)36(16-17-36)15-8-18-37-4/h6-7,9-11,14,19-21,23,30-31,37-38H,8,12-13,15-18,22H2,1-5H3,(H2,39,40,44)/t30-,31+/m0/s1.
What are the key properties of 1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 673.88 g/mol, XLogP of 5.88, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(methanesulfonamidomethyl)phenyl]-3-[(1S,4R)-4-[[3-[1-[3-(methylamino)propyl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 129299703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).