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

C35H45N7O5S — CID 129277351

IUPAC1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCOc1c(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5CCCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C35H45N7O5S/c1-35(2,3)22-19-27(32(46-5)28(20-22)40-48(6,44)45)37-34(43)36-26-15-16-30(25-12-8-7-11-24(25)26)47-23-14-17-31-38-39-33(42(31)21-23)29-13-9-10-18-41(29)4/h7-8,11-12,14,17,19-21,26,29-30,40H,9-10,13,15-16,18H2,1-6H3,(H2,36,37,43)/t26-,29?,30+/m0/s1
InChIKeyLRCZLRSMXYRXTB-DDXWFKLPSA-N
MW675.86 g/mol
LogP6.34
Rot. Bonds8

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

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129277351) has the molecular formula C35H45N7O5S and a molecular weight of 675.86 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID129277351
Molecular FormulaC35H45N7O5S
Molecular Weight675.86 g/mol
Exact Mass675.32
IUPAC Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCOc1c(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5CCCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C35H45N7O5S/c1-35(2,3)22-19-27(32(46-5)28(20-22)40-48(6,44)45)37-34(43)36-26-15-16-30(25-12-8-7-11-24(25)26)47-23-14-17-31-38-39-33(42(31)21-23)29-13-9-10-18-41(29)4/h7-8,11-12,14,17,19-21,26,29-30,40H,9-10,13,15-16,18H2,1-6H3,(H2,36,37,43)/t26-,29?,30+/m0/s1
InChIKeyLRCZLRSMXYRXTB-DDXWFKLPSA-N
XLogP6.34
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.86
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-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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Launch Full Analysis

Related Compounds

[5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate
CID 140658202
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea
CID 129305584
1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 129290788
3-tert-butyl-N-methyl-5-[[(1S,4R)-4-[[3-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]benzamide
CID 135353583
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
N-[5-tert-butyl-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]carbamoylamino]-2-methoxyphenyl]acetamide
CID 155315023
1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 129277083
CID 140795062
CID 140795062
1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[(4R)-4-[[3-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 129311225
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
N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
CID 155332927
1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86343141

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-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-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129277351) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-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-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-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-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is COc1c(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5CCCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is LRCZLRSMXYRXTB-DDXWFKLPSA-N. The full InChI is InChI=1S/C35H45N7O5S/c1-35(2,3)22-19-27(32(46-5)28(20-22)40-48(6,44)45)37-34(43)36-26-15-16-30(25-12-8-7-11-24(25)26)47-23-14-17-31-38-39-33(42(31)21-23)29-13-9-10-18-41(29)4/h7-8,11-12,14,17,19-21,26,29-30,40H,9-10,13,15-16,18H2,1-6H3,(H2,36,37,43)/t26-,29?,30+/m0/s1.
What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-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 675.86 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-4-[[3-(1-methylpiperidin-2-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 129277351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).