7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate

C88H96ClF9N12O15 — CID 159380473

About 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate

7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate (PubChem CID 159380473) has the molecular formula C88H96ClF9N12O15 and a molecular weight of 1768.24 g/mol. Its IUPAC name is 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate.

Molecular Properties

• Compound Name: 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate
• PubChem CID: 159380473
• Molecular Formula: C88H96ClF9N12O15
• Molecular Weight: 1768.24 g/mol
• Exact Mass: 1766.67
• IUPAC Name: 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate
• SMILES: CC(C)(C)OC(=O)NCc1cc(N)cc(C(F)(F)F)c1.CC(C)(C)OC(=O)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(N)c4)cc3C2)cc(C(F)(F)F)c1.CCOC(=O)Cl.CCOC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1.Nc1cc(Oc2ccc3c(c2)CC(C(=O)O)CC3)ccn1
• InChI: InChI=1S/C29H31F3N4O4.C27H27F3N4O4.C16H16N2O3.C13H17F3N2O2.C3H5ClO2/c1-28(2,3)40-27(38)35-16-17-10-21(29(30,31)32)14-22(11-17)36-26(37)19-5-4-18-6-7-23(13-20(18)12-19)39-24-8-9-34-25(33)15-24;1-2-37-26(36)34-24-14-23(7-8-32-24)38-22-6-5-17-3-4-18(11-19(17)12-22)25(35)33-21-10-16(15-31)9-20(13-21)27(28,29)30;17-15-9-14(5-6-18-15)21-13-4-3-10-1-2-11(16(19)20)7-12(10)8-13;1-12(2,3)20-11(19)18-7-8-4-9(13(14,15)16)6-10(17)5-8;1-2-6-3(4)5/h6-11,13-15,19H,4-5,12,16H2,1-3H3,(H2,33,34)(H,35,38)(H,36,37);5-10,12-14,18H,2-4,11,15,31H2,1H3,(H,33,35)(H,32,34,36);3-6,8-9,11H,1-2,7H2,(H2,17,18)(H,19,20);4-6H,7,17H2,1-3H3,(H,18,19);2H2,1H3
• InChIKey: LKVLYSZMPNNLPX-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 407.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.24
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate?

The IUPAC name of 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate (CID 159380473) is 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate.

What is the SMILES notation for 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate?

The canonical SMILES for 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate is CC(C)(C)OC(=O)NCc1cc(N)cc(C(F)(F)F)c1.CC(C)(C)OC(=O)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(N)c4)cc3C2)cc(C(F)(F)F)c1.CCOC(=O)Cl.CCOC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1.Nc1cc(Oc2ccc3c(c2)CC(C(=O)O)CC3)ccn1.

What is the InChIKey of 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate?

The InChIKey is LKVLYSZMPNNLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4.C27H27F3N4O4.C16H16N2O3.C13H17F3N2O2.C3H5ClO2/c1-28(2,3)40-27(38)35-16-17-10-21(29(30,31)32)14-22(11-17)36-26(37)19-5-4-18-6-7-23(13-20(18)12-19)39-24-8-9-34-25(33)15-24;1-2-37-26(36)34-24-14-23(7-8-32-24)38-22-6-5-17-3-4-18(11-19(17)12-22)25(35)33-21-10-16(15-31)9-20(13-21)27(28,29)30;17-15-9-14(5-6-18-15)21-13-4-3-10-1-2-11(16(19)20)7-12(10)8-13;1-12(2,3)20-11(19)18-7-8-4-9(13(14,15)16)6-10(17)5-8;1-2-6-3(4)5/h6-11,13-15,19H,4-5,12,16H2,1-3H3,(H2,33,34)(H,35,38)(H,36,37);5-10,12-14,18H,2-4,11,15,31H2,1H3,(H,33,35)(H,32,34,36);3-6,8-9,11H,1-2,7H2,(H2,17,18)(H,19,20);4-6H,7,17H2,1-3H3,(H,18,19);2H2,1H3.

What are the key properties of 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate?

7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate has a molecular weight of 1768.24 g/mol, XLogP of 19.25, 19 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate;ethyl carbonochloridate is sourced from PubChem (CID 159380473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).