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

C35H43N7O4 — CID 137354739

About 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

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 (PubChem CID 137354739) has the molecular formula C35H43N7O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137354739
• Molecular Formula: C35H43N7O4
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.34
• IUPAC Name: 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
• SMILES: CCOC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@]5(C)CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)n1
• InChI: InChI=1S/C35H43N7O4/c1-7-45-31(43)27-19-22(20-29(37-27)34(2,3)4)36-33(44)38-26-14-15-28(25-12-9-8-11-24(25)26)46-23-13-16-30-39-40-32(42(30)21-23)35(5)17-10-18-41(35)6/h8-9,11-13,16,19-21,26,28H,7,10,14-15,17-18H2,1-6H3,(H2,36,37,38,44)/t26-,28+,35-/m0/s1
• InChIKey: LTBYUQKWXPMOCO-SQCCVTMQSA-N
• XLogP: 6.32
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@]5(C)CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)n1.

What is the InChIKey of 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?

The InChIKey is LTBYUQKWXPMOCO-SQCCVTMQSA-N. The full InChI is InChI=1S/C35H43N7O4/c1-7-45-31(43)27-19-22(20-29(37-27)34(2,3)4)36-33(44)38-26-14-15-28(25-12-9-8-11-24(25)26)46-23-13-16-30-39-40-32(42(30)21-23)35(5)17-10-18-41(35)6/h8-9,11-13,16,19-21,26,28H,7,10,14-15,17-18H2,1-6H3,(H2,36,37,38,44)/t26-,28+,35-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 625.77 g/mol, XLogP of 6.32, 7 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-[(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 is sourced from PubChem (CID 137354739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).