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

C35H41N7O5S — CID 155314985

IUPAC1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea
SMILESCN1CCCC[C@H]1c1nnc2ccc(O[C@@H]3C=C[C@](C=O)(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C35H41N7O5S/c1-34(2,3)23-18-24(20-25(19-23)40-48(5,45)46)36-33(44)37-35(22-43)16-15-30(27-10-6-7-11-28(27)35)47-26-13-14-31-38-39-32(42(31)21-26)29-12-8-9-17-41(29)4/h6-7,10-11,13-16,18-22,29-30,40H,8-9,12,17H2,1-5H3,(H2,36,37,44)/t29-,30+,35+/m0/s1
InChIKeyRTFICOBURONZIR-CMKKOEAFSA-N
MW671.82 g/mol
LogP5.46
Rot. Bonds8

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

1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea (PubChem CID 155314985) has the molecular formula C35H41N7O5S and a molecular weight of 671.82 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea
PubChem CID155314985
Molecular FormulaC35H41N7O5S
Molecular Weight671.82 g/mol
Exact Mass671.29
IUPAC Name1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea
SMILESCN1CCCC[C@H]1c1nnc2ccc(O[C@@H]3C=C[C@](C=O)(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C35H41N7O5S/c1-34(2,3)23-18-24(20-25(19-23)40-48(5,45)46)36-33(44)37-35(22-43)16-15-30(27-10-6-7-11-28(27)35)47-26-13-14-31-38-39-32(42(31)21-26)29-12-8-9-17-41(29)4/h6-7,10-11,13-16,18-22,29-30,40H,8-9,12,17H2,1-5H3,(H2,36,37,44)/t29-,30+,35+/m0/s1
InChIKeyRTFICOBURONZIR-CMKKOEAFSA-N
XLogP5.46
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.82
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea (CID 155314985) is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea is CN1CCCC[C@H]1c1nnc2ccc(O[C@@H]3C=C[C@](C=O)(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea?
The InChIKey is RTFICOBURONZIR-CMKKOEAFSA-N. The full InChI is InChI=1S/C35H41N7O5S/c1-34(2,3)23-18-24(20-25(19-23)40-48(5,45)46)36-33(44)37-35(22-43)16-15-30(27-10-6-7-11-28(27)35)47-26-13-14-31-38-39-32(42(31)21-26)29-12-8-9-17-41(29)4/h6-7,10-11,13-16,18-22,29-30,40H,8-9,12,17H2,1-5H3,(H2,36,37,44)/t29-,30+,35+/m0/s1.
What are the key properties of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea?
1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea has a molecular weight of 671.82 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-1-formyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-4H-naphthalen-1-yl]urea is sourced from PubChem (CID 155314985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).