(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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

C65H69F6N17O11 — CID 158386227

About (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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

(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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 (PubChem CID 158386227) has the molecular formula C65H69F6N17O11 and a molecular weight of 1378.36 g/mol. Its IUPAC name is (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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.

Molecular Properties

• Compound Name: (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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
• PubChem CID: 158386227
• Molecular Formula: C65H69F6N17O11
• Molecular Weight: 1378.36 g/mol
• Exact Mass: 1377.53
• IUPAC Name: (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccon1)[C@H]1CCN2C1)C(F)(F)F.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)cc(C)c4N4CC[C@H]3C4)c2)o1.O=C(NC1CC1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@@H](O)CO)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C25H25F3N6O3.C22H26N6O5.C18H18F3N5O3/c1-13-8-18(19(35)9-14(2)25(26,27)28)31-23-22(13)33-7-5-17(12-33)34(23)24(36)32-21-10-16(4-6-29-21)20-11-30-15(3)37-20;29-11-15(30)12-33-16-5-7-23-19(9-16)26-22(32)28-14-6-8-27(10-14)18-4-3-17(25-20(18)28)21(31)24-13-1-2-13;1-10(18(19,20)21)8-14(27)12-2-3-13-16(22-12)26(11-4-6-25(13)9-11)17(28)23-15-5-7-29-24-15/h4,6,8,10-11,14,17H,5,7,9,12H2,1-3H3,(H,29,32,36);3-5,7,9,13-15,29-30H,1-2,6,8,10-12H2,(H,24,31)(H,23,26,32);2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,23,24,28)/t14-,17-;14-,15-;10-,11-/m000/s1
• InChIKey: GWKFKBJUCUMMAX-JJUQJUKISA-N
• XLogP: 9.35
• TPSA: 336.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.36
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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?

The IUPAC name of (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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 (CID 158386227) is (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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.

What is the SMILES notation for (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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?

The canonical SMILES for (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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 is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccon1)[C@H]1CCN2C1)C(F)(F)F.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)cc(C)c4N4CC[C@H]3C4)c2)o1.O=C(NC1CC1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@@H](O)CO)ccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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?

The InChIKey is GWKFKBJUCUMMAX-JJUQJUKISA-N. The full InChI is InChI=1S/C25H25F3N6O3.C22H26N6O5.C18H18F3N5O3/c1-13-8-18(19(35)9-14(2)25(26,27)28)31-23-22(13)33-7-5-17(12-33)34(23)24(36)32-21-10-16(4-6-29-21)20-11-30-15(3)37-20;29-11-15(30)12-33-16-5-7-23-19(9-16)26-22(32)28-14-6-8-27(10-14)18-4-3-17(25-20(18)28)21(31)24-13-1-2-13;1-10(18(19,20)21)8-14(27)12-2-3-13-16(22-12)26(11-4-6-25(13)9-11)17(28)23-15-5-7-29-24-15/h4,6,8,10-11,14,17H,5,7,9,12H2,1-3H3,(H,29,32,36);3-5,7,9,13-15,29-30H,1-2,6,8,10-12H2,(H,24,31)(H,23,26,32);2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,23,24,28)/t14-,17-;14-,15-;10-,11-/m000/s1.

What are the key properties of (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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?

(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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 has a molecular weight of 1378.36 g/mol, XLogP of 9.35, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-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;(9S)-N-(1,2-oxazol-3-yl)-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 is sourced from PubChem (CID 158386227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).