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

C53H66F6N10O9 — CID 158115217

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

5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 158115217) has the molecular formula C53H66F6N10O9 and a molecular weight of 1101.16 g/mol. Its IUPAC name is 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• PubChem CID: 158115217
• Molecular Formula: C53H66F6N10O9
• Molecular Weight: 1101.16 g/mol
• Exact Mass: 1100.49
• IUPAC Name: 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• SMILES: CC1(C)OC[C@@H](COc2ccc(N)nc2)O1.Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2.Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@@H]2COC(C)(C)O2)cn1
• InChI: InChI=1S/C27H32F3N5O5.C15H18F3N3O.C11H16N2O3/c1-15-9-20(21(36)10-16(2)27(28,29)30)32-24-23(15)34-8-7-17(12-34)35(24)25(37)33-22-6-5-18(11-31-22)38-13-19-14-39-26(3,4)40-19;1-8-5-11(12(22)6-9(2)15(16,17)18)20-14-13(8)21-4-3-10(7-21)19-14;1-11(2)15-7-9(16-11)6-14-8-3-4-10(12)13-5-8/h5-6,9,11,16-17,19H,7-8,10,12-14H2,1-4H3,(H,31,33,37);5,9-10H,3-4,6-7H2,1-2H3,(H,19,20);3-5,9H,6-7H2,1-2H3,(H2,12,13)/t16-,17-,19+;9-,10-;9-/m001/s1
• InChIKey: FQXMKOIORDADDL-QKWFZSALSA-N
• XLogP: 9.08
• TPSA: 217.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.16
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (CID 158115217) is 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

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

The canonical SMILES for 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is CC1(C)OC[C@@H](COc2ccc(N)nc2)O1.Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2.Cc1cc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@@H]2COC(C)(C)O2)cn1.

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

The InChIKey is FQXMKOIORDADDL-QKWFZSALSA-N. The full InChI is InChI=1S/C27H32F3N5O5.C15H18F3N3O.C11H16N2O3/c1-15-9-20(21(36)10-16(2)27(28,29)30)32-24-23(15)34-8-7-17(12-34)35(24)25(37)33-22-6-5-18(11-31-22)38-13-19-14-39-26(3,4)40-19;1-8-5-11(12(22)6-9(2)15(16,17)18)20-14-13(8)21-4-3-10(7-21)19-14;1-11(2)15-7-9(16-11)6-14-8-3-4-10(12)13-5-8/h5-6,9,11,16-17,19H,7-8,10,12-14H2,1-4H3,(H,31,33,37);5,9-10H,3-4,6-7H2,1-2H3,(H,19,20);3-5,9H,6-7H2,1-2H3,(H2,12,13)/t16-,17-,19+;9-,10-;9-/m001/s1.

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

5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 1101.16 g/mol, XLogP of 9.08, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 158115217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).