2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C57H62F6N10O7 — CID 157316294

About 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 157316294) has the molecular formula C57H62F6N10O7 and a molecular weight of 1113.17 g/mol. Its IUPAC name is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 157316294
• Molecular Formula: C57H62F6N10O7
• Molecular Weight: 1113.17 g/mol
• Exact Mass: 1112.47
• IUPAC Name: 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES: CC1(C)OC[C@@H](COc2cc(N)ccn2)O1.Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H]3COC(C)(C)O3)c1)[C@H]1CCN2C1.Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N[C@H]1CCN2C1
• InChI: InChI=1S/C29H30F3N5O4.C17H16F3N3.C11H16N2O3/c1-17-11-23-26(35-25(17)18-5-4-6-19(12-18)29(30,31)32)37(21-8-10-36(23)14-21)27(38)34-20-7-9-33-24(13-20)39-15-22-16-40-28(2,3)41-22;1-10-7-14-16(21-13-5-6-23(14)9-13)22-15(10)11-3-2-4-12(8-11)17(18,19)20;1-11(2)15-7-9(16-11)6-14-10-5-8(12)3-4-13-10/h4-7,9,11-13,21-22H,8,10,14-16H2,1-3H3,(H,33,34,38);2-4,7-8,13H,5-6,9H2,1H3,(H,21,22);3-5,9H,6-7H2,1-2H3,(H2,12,13)/t21-,22+;13-;9-/m001/s1
• InChIKey: BDQAACQZQNWKBF-BUFXUCGGSA-N
• XLogP: 10.91
• TPSA: 183.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.17
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 157316294) is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is CC1(C)OC[C@@H](COc2cc(N)ccn2)O1.Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H]3COC(C)(C)O3)c1)[C@H]1CCN2C1.Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N[C@H]1CCN2C1.

What is the InChIKey of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The InChIKey is BDQAACQZQNWKBF-BUFXUCGGSA-N. The full InChI is InChI=1S/C29H30F3N5O4.C17H16F3N3.C11H16N2O3/c1-17-11-23-26(35-25(17)18-5-4-6-19(12-18)29(30,31)32)37(21-8-10-36(23)14-21)27(38)34-20-7-9-33-24(13-20)39-15-22-16-40-28(2,3)41-22;1-10-7-14-16(21-13-5-6-23(14)9-13)22-15(10)11-3-2-4-12(8-11)17(18,19)20;1-11(2)15-7-9(16-11)6-14-10-5-8(12)3-4-13-10/h4-7,9,11-13,21-22H,8,10,14-16H2,1-3H3,(H,33,34,38);2-4,7-8,13H,5-6,9H2,1H3,(H,21,22);3-5,9H,6-7H2,1-2H3,(H2,12,13)/t21-,22+;13-;9-/m001/s1.

What are the key properties of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 1113.17 g/mol, XLogP of 10.91, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine;(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 157316294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).