4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one

C53H68F6N12O9 — CID 159956725

About 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one

4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one (PubChem CID 159956725) has the molecular formula C53H68F6N12O9 and a molecular weight of 1131.19 g/mol. Its IUPAC name is 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one
• PubChem CID: 159956725
• Molecular Formula: C53H68F6N12O9
• Molecular Weight: 1131.19 g/mol
• Exact Mass: 1130.51
• IUPAC Name: 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one
• SMILES: CC1(C)OC[C@H](COc2ccnc(N)c2)O1.Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2.Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H]2COC(C)(C)O2)ccn1
• InChI: InChI=1S/C27H33F3N6O5.C15H19F3N4O.C11H16N2O3/c1-15(27(28,29)30)10-20(37)23-32-16(2)22-24(34-23)36(17-6-5-9-35(22)12-17)25(38)33-21-11-18(7-8-31-21)39-13-19-14-40-26(3,4)41-19;1-8(15(16,17)18)6-11(23)13-19-9(2)12-14(21-13)20-10-4-3-5-22(12)7-10;1-11(2)15-7-9(16-11)6-14-8-3-4-13-10(12)5-8/h7-8,11,15,17,19H,5-6,9-10,12-14H2,1-4H3,(H,31,33,38);8,10H,3-7H2,1-2H3,(H,19,20,21);3-5,9H,6-7H2,1-2H3,(H2,12,13)/t15-,17-,19-;8-,10-;9-/m000/s1
• InChIKey: OCUQZLIBXMNUEP-AELKPVQOSA-N
• XLogP: 8.65
• TPSA: 243.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.19
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?

The IUPAC name of 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one (CID 159956725) is 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one.

What is the SMILES notation for 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?

The canonical SMILES for 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one is CC1(C)OC[C@H](COc2ccnc(N)c2)O1.Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2.Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H]2COC(C)(C)O2)ccn1.

What is the InChIKey of 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?

The InChIKey is OCUQZLIBXMNUEP-AELKPVQOSA-N. The full InChI is InChI=1S/C27H33F3N6O5.C15H19F3N4O.C11H16N2O3/c1-15(27(28,29)30)10-20(37)23-32-16(2)22-24(34-23)36(17-6-5-9-35(22)12-17)25(38)33-21-11-18(7-8-31-21)39-13-19-14-40-26(3,4)41-19;1-8(15(16,17)18)6-11(23)13-19-9(2)12-14(21-13)20-10-4-3-5-22(12)7-10;1-11(2)15-7-9(16-11)6-14-8-3-4-13-10(12)5-8/h7-8,11,15,17,19H,5-6,9-10,12-14H2,1-4H3,(H,31,33,38);8,10H,3-7H2,1-2H3,(H,19,20,21);3-5,9H,6-7H2,1-2H3,(H2,12,13)/t15-,17-,19-;8-,10-;9-/m000/s1.

What are the key properties of 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?

4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one has a molecular weight of 1131.19 g/mol, XLogP of 8.65, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one is sourced from PubChem (CID 159956725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).