2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate

C33H41N9O4S — CID 123741863

IUPAC2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate
SMILESCC(C)c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCOS(C)=O)c4)c4ccccc43)cn12
InChIInChI=1S/C33H41N9O4S/c1-21(2)31-38-37-29-14-11-23(20-41(29)31)46-27-13-12-26(24-9-7-8-10-25(24)27)35-32(43)36-30-17-28(33(3,4)5)39-42(30)22-18-34-40(19-22)15-16-45-47(6)44/h7-11,14,17-21,26-27H,12-13,15-16H2,1-6H3,(H2,35,36,43)
InChIKeyJFUHBOAZPDHZIG-UHFFFAOYSA-N
MW659.82 g/mol
LogP5.62
Rot. Bonds10

About 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate

2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate (PubChem CID 123741863) has the molecular formula C33H41N9O4S and a molecular weight of 659.82 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate
PubChem CID123741863
Molecular FormulaC33H41N9O4S
Molecular Weight659.82 g/mol
Exact Mass659.30
IUPAC Name2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate
SMILESCC(C)c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCOS(C)=O)c4)c4ccccc43)cn12
InChIInChI=1S/C33H41N9O4S/c1-21(2)31-38-37-29-14-11-23(20-41(29)31)46-27-13-12-26(24-9-7-8-10-25(24)27)35-32(43)36-30-17-28(33(3,4)5)39-42(30)22-18-34-40(19-22)15-16-45-47(6)44/h7-11,14,17-21,26-27H,12-13,15-16H2,1-6H3,(H2,35,36,43)
InChIKeyJFUHBOAZPDHZIG-UHFFFAOYSA-N
XLogP5.62
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate with MolForge

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Related Compounds

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 71599790
1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 71598736
2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate
CID 121283698
1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 71585794
1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride
CID 129280484
1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 90646532
1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-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 86345778
1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-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;formic acid
CID 158609078
1-[3-tert-butyl-1-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
CID 86687188
1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-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;formic acid
CID 86345575
1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-propan-2-ylpyrazol-5-yl]urea
CID 123676176
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[(3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86687092

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate?
The IUPAC name of 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate (CID 123741863) is 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate?
The canonical SMILES for 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate is CC(C)c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCOS(C)=O)c4)c4ccccc43)cn12.
What is the InChIKey of 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate?
The InChIKey is JFUHBOAZPDHZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O4S/c1-21(2)31-38-37-29-14-11-23(20-41(29)31)46-27-13-12-26(24-9-7-8-10-25(24)27)35-32(43)36-30-17-28(33(3,4)5)39-42(30)22-18-34-40(19-22)15-16-45-47(6)44/h7-11,14,17-21,26-27H,12-13,15-16H2,1-6H3,(H2,35,36,43).
What are the key properties of 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate?
2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate has a molecular weight of 659.82 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate is sourced from PubChem (CID 123741863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).