3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C53H56Cl2F6N10O5 — CID 161472090

About 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 161472090) has the molecular formula C53H56Cl2F6N10O5 and a molecular weight of 1097.99 g/mol. Its IUPAC name is 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

• Compound Name: 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• PubChem CID: 161472090
• Molecular Formula: C53H56Cl2F6N10O5
• Molecular Weight: 1097.99 g/mol
• Exact Mass: 1096.37
• IUPAC Name: 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• SMILES: CC(C)(CO)COc1cccc(N)n1.CC(C)(CO)COc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)n1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1
• InChI: InChI=1S/C27H27ClF3N5O3.C16H13ClF3N3.C10H16N2O2/c1-26(2,14-37)15-39-22-8-4-7-21(32-22)33-25(38)36-18-9-10-35(13-18)20-12-19(28)23(34-24(20)36)16-5-3-6-17(11-16)27(29,30)31;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;1-10(2,6-13)7-14-9-5-3-4-8(11)12-9/h3-8,11-12,18,37H,9-10,13-15H2,1-2H3,(H,32,33,38);1-3,6-7,11H,4-5,8H2,(H,21,22);3-5,13H,6-7H2,1-2H3,(H2,11,12)/t18-;11-;/m00./s1
• InChIKey: WDFOUFRMLCYZBP-UCNZBORXSA-N
• XLogP: 11.33
• TPSA: 187.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.99
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The IUPAC name of 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 161472090) is 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

What is the SMILES notation for 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The canonical SMILES for 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CC(C)(CO)COc1cccc(N)n1.CC(C)(CO)COc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)n1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.

What is the InChIKey of 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The InChIKey is WDFOUFRMLCYZBP-UCNZBORXSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3.C16H13ClF3N3.C10H16N2O2/c1-26(2,14-37)15-39-22-8-4-7-21(32-22)33-25(38)36-18-9-10-35(13-18)20-12-19(28)23(34-24(20)36)16-5-3-6-17(11-16)27(29,30)31;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;1-10(2,6-13)7-14-9-5-3-4-8(11)12-9/h3-8,11-12,18,37H,9-10,13-15H2,1-2H3,(H,32,33,38);1-3,6-7,11H,4-5,8H2,(H,21,22);3-5,13H,6-7H2,1-2H3,(H2,11,12)/t18-;11-;/m00./s1.

What are the key properties of 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 1097.99 g/mol, XLogP of 11.33, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-amino-2-pyridinyl)oxy]-2,2-dimethylpropan-1-ol;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 161472090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).