2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate

C32H42N8O6S — CID 86687250

IUPAC2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate
SMILESC[C@H]1COCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4CCOS(C)(=O)=O)c4ccccc43)cn12
InChIInChI=1S/C32H42N8O6S/c1-21-20-44-16-14-38(21)31-36-35-28-13-10-22(19-39(28)31)46-26-12-11-25(23-8-6-7-9-24(23)26)33-30(41)34-29-18-27(32(2,3)4)37-40(29)15-17-45-47(5,42)43/h6-10,13,18-19,21,25-26H,11-12,14-17,20H2,1-5H3,(H2,33,34,41)/t21-,25-,26+/m0/s1
InChIKeyZTBFDBZKSDVZGE-OUIFVKKZSA-N
MW666.81 g/mol
LogP4.20
Rot. Bonds9

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

2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate (PubChem CID 86687250) has the molecular formula C32H42N8O6S and a molecular weight of 666.81 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate
PubChem CID86687250
Molecular FormulaC32H42N8O6S
Molecular Weight666.81 g/mol
Exact Mass666.29
IUPAC Name2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate
SMILESC[C@H]1COCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4CCOS(C)(=O)=O)c4ccccc43)cn12
InChIInChI=1S/C32H42N8O6S/c1-21-20-44-16-14-38(21)31-36-35-28-13-10-22(19-39(28)31)46-26-12-11-25(23-8-6-7-9-24(23)26)33-30(41)34-29-18-27(32(2,3)4)37-40(29)15-17-45-47(5,42)43/h6-10,13,18-19,21,25-26H,11-12,14-17,20H2,1-5H3,(H2,33,34,41)/t21-,25-,26+/m0/s1
InChIKeyZTBFDBZKSDVZGE-OUIFVKKZSA-N
XLogP4.20
TPSA154.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate (CID 86687250) is 2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate is C[C@H]1COCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4CCOS(C)(=O)=O)c4ccccc43)cn12.
What is the InChIKey of 2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate?
The InChIKey is ZTBFDBZKSDVZGE-OUIFVKKZSA-N. The full InChI is InChI=1S/C32H42N8O6S/c1-21-20-44-16-14-38(21)31-36-35-28-13-10-22(19-39(28)31)46-26-12-11-25(23-8-6-7-9-24(23)26)33-30(41)34-29-18-27(32(2,3)4)37-40(29)15-17-45-47(5,42)43/h6-10,13,18-19,21,25-26H,11-12,14-17,20H2,1-5H3,(H2,33,34,41)/t21-,25-,26+/m0/s1.
What are the key properties of 2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate?
2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate has a molecular weight of 666.81 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(3S)-3-methylmorpholin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 86687250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).