(9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C66H72F6N16O12S — CID 158980823

About (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 158980823) has the molecular formula C66H72F6N16O12S and a molecular weight of 1427.46 g/mol. Its IUPAC name is (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 158980823
• Molecular Formula: C66H72F6N16O12S
• Molecular Weight: 1427.46 g/mol
• Exact Mass: 1426.51
• IUPAC Name: (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: CS(=O)(=O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cccc(OC[C@@H](O)CO)n1)[C@H]1CCN2C1)C(F)(F)F.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1
• InChI: InChI=1S/C24H27N5O3.C23H26F3N5O5.C19H19F3N6O4S/c30-20(8-5-15-3-4-15)18-6-7-19-23(26-18)29(17-9-10-28(19)14-17)24(31)27-22-12-16-2-1-11-32-21(16)13-25-22;1-13(23(24,25)26)9-18(34)16-5-6-17-21(27-16)31(14-7-8-30(17)10-14)22(35)29-19-3-2-4-20(28-19)36-12-15(33)11-32;1-33(31,32)12-2-5-15(23-8-12)26-18(30)28-11-6-7-27(9-11)14-4-3-13(25-16(14)28)17(29)24-10-19(20,21)22/h6-7,12-13,15,17H,1-5,8-11,14H2,(H,25,27,31);2-6,13-15,32-33H,7-12H2,1H3,(H,28,29,35);2-5,8,11H,6-7,9-10H2,1H3,(H,24,29)(H,23,26,30)/t17-;13-,14-,15-;11-/m000/s1
• InChIKey: JOZBNWLPVXUHDT-FMXGLDPNSA-N
• XLogP: 8.22
• TPSA: 340.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.46
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 158980823) is (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CS(=O)(=O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cccc(OC[C@@H](O)CO)n1)[C@H]1CCN2C1)C(F)(F)F.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is JOZBNWLPVXUHDT-FMXGLDPNSA-N. The full InChI is InChI=1S/C24H27N5O3.C23H26F3N5O5.C19H19F3N6O4S/c30-20(8-5-15-3-4-15)18-6-7-19-23(26-18)29(17-9-10-28(19)14-17)24(31)27-22-12-16-2-1-11-32-21(16)13-25-22;1-13(23(24,25)26)9-18(34)16-5-6-17-21(27-16)31(14-7-8-30(17)10-14)22(35)29-19-3-2-4-20(28-19)36-12-15(33)11-32;1-33(31,32)12-2-5-15(23-8-12)26-18(30)28-11-6-7-27(9-11)14-4-3-13(25-16(14)28)17(29)24-10-19(20,21)22/h6-7,12-13,15,17H,1-5,8-11,14H2,(H,25,27,31);2-6,13-15,32-33H,7-12H2,1H3,(H,28,29,35);2-5,8,11H,6-7,9-10H2,1H3,(H,24,29)(H,23,26,30)/t17-;13-,14-,15-;11-/m000/s1.

What are the key properties of (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

(9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 1427.46 g/mol, XLogP of 8.22, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(3-cyclopropylpropanoyl)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-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)-8-N-(5-methylsulfonyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 158980823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).