ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate

C33H40N6O5 — CID 139351410

IUPACethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)OC)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C33H40N6O5/c1-8-43-29(40)25-17-20(18-27(35-25)32(2,3)4)34-31(41)36-24-14-15-26(23-12-10-9-11-22(23)24)44-21-13-16-28-37-38-30(39(28)19-21)33(5,6)42-7/h9-13,16-19,24,26H,8,14-15H2,1-7H3,(H2,34,35,36,41)/t24-,26+/m0/s1
InChIKeyJQCBTPDBQJXNJX-AZGAKELHSA-N
MW600.72 g/mol
LogP6.26
Rot. Bonds8

About ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate

ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate (PubChem CID 139351410) has the molecular formula C33H40N6O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
PubChem CID139351410
Molecular FormulaC33H40N6O5
Molecular Weight600.72 g/mol
Exact Mass600.31
IUPAC Nameethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)OC)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C33H40N6O5/c1-8-43-29(40)25-17-20(18-27(35-25)32(2,3)4)34-31(41)36-24-14-15-26(23-12-10-9-11-22(23)24)44-21-13-16-28-37-38-30(39(28)19-21)33(5,6)42-7/h9-13,16-19,24,26H,8,14-15H2,1-7H3,(H2,34,35,36,41)/t24-,26+/m0/s1
InChIKeyJQCBTPDBQJXNJX-AZGAKELHSA-N
XLogP6.26
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
CID 139351411
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
CID 137354739
ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate
CID 137355097
[4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate
CID 137354592
6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide
CID 137354380
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]-4-methylpentanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 146725896
1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 148713626
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]-4-methylpentanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 159216162
4-tert-butyl-6-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide
CID 137354300
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 157317205
1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 149139689
1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137354277

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate (CID 139351410) is ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate is CCOC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)OC)n4c3)c3ccccc32)cc(C(C)(C)C)n1.
What is the InChIKey of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate?
The InChIKey is JQCBTPDBQJXNJX-AZGAKELHSA-N. The full InChI is InChI=1S/C33H40N6O5/c1-8-43-29(40)25-17-20(18-27(35-25)32(2,3)4)34-31(41)36-24-14-15-26(23-12-10-9-11-22(23)24)44-21-13-16-28-37-38-30(39(28)19-21)33(5,6)42-7/h9-13,16-19,24,26H,8,14-15H2,1-7H3,(H2,34,35,36,41)/t24-,26+/m0/s1.
What are the key properties of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate?
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate has a molecular weight of 600.72 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-4-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate is sourced from PubChem (CID 139351410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).