(9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C69H71F3N18O9 — CID 158012474

About (9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158012474) has the molecular formula C69H71F3N18O9 and a molecular weight of 1353.44 g/mol. Its IUPAC name is (9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158012474
• Molecular Formula: C69H71F3N18O9
• Molecular Weight: 1353.44 g/mol
• Exact Mass: 1352.56
• IUPAC Name: (9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: COc1cc(NC(=O)N2c3nc(C(=O)CCC4CC4)ccc3N3CC[C@H]2C3)ncn1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC5CC5)ccc4N4CC[C@H]3C4)c2)o1
• InChI: InChI=1S/C25H26N6O3.C23H21F3N6O3.C21H24N6O3/c1-15-27-13-22(34-15)17-8-10-26-23(12-17)29-25(33)31-18-9-11-30(14-18)20-6-5-19(28-24(20)31)21(32)7-4-16-2-3-16;1-13-28-11-19(35-13)14-5-8-27-20(10-14)30-22(34)32-15-6-9-31(12-15)17-3-2-16(29-21(17)32)18(33)4-7-23(24,25)26;1-30-19-10-18(22-12-23-19)25-21(29)27-14-8-9-26(11-14)16-6-5-15(24-20(16)27)17(28)7-4-13-2-3-13/h5-6,8,10,12-13,16,18H,2-4,7,9,11,14H2,1H3,(H,26,29,33);2-3,5,8,10-11,15H,4,6-7,9,12H2,1H3,(H,27,30,34);5-6,10,12-14H,2-4,7-9,11H2,1H3,(H,22,23,25,29)/t18-;15-;14-/m000/s1
• InChIKey: FFBFIHPZVRWOAC-SVQUZKGFSA-N
• XLogP: 11.92
• TPSA: 309.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.44
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of (9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158012474) is (9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-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-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(C(=O)CCC4CC4)ccc3N3CC[C@H]2C3)ncn1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC5CC5)ccc4N4CC[C@H]3C4)c2)o1.

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

The InChIKey is FFBFIHPZVRWOAC-SVQUZKGFSA-N. The full InChI is InChI=1S/C25H26N6O3.C23H21F3N6O3.C21H24N6O3/c1-15-27-13-22(34-15)17-8-10-26-23(12-17)29-25(33)31-18-9-11-30(14-18)20-6-5-19(28-24(20)31)21(32)7-4-16-2-3-16;1-13-28-11-19(35-13)14-5-8-27-20(10-14)30-22(34)32-15-6-9-31(12-15)17-3-2-16(29-21(17)32)18(33)4-7-23(24,25)26;1-30-19-10-18(22-12-23-19)25-21(29)27-14-8-9-26(11-14)16-6-5-15(24-20(16)27)17(28)7-4-13-2-3-13/h5-6,8,10,12-13,16,18H,2-4,7,9,11,14H2,1H3,(H,26,29,33);2-3,5,8,10-11,15H,4,6-7,9,12H2,1H3,(H,27,30,34);5-6,10,12-14H,2-4,7-9,11H2,1H3,(H,22,23,25,29)/t18-;15-;14-/m000/s1.

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

(9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1353.44 g/mol, XLogP of 11.92, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158012474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).