(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C96H87F9N28O7 — CID 159984040

About (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 159984040) has the molecular formula C96H87F9N28O7 and a molecular weight of 1915.92 g/mol. Its IUPAC name is (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 159984040
• Molecular Formula: C96H87F9N28O7
• Molecular Weight: 1915.92 g/mol
• Exact Mass: 1914.72
• IUPAC Name: (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cnn(C)c4)ccn2)[C@H]2CCN3C2)ccn1.Cc1nn(C)cc1-c1ccnc(NC(=O)N2c3nc(-c4ccnc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.Cn1cnc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc1=O.O=C(Nc1cccc(OCCO)n1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C26H23F3N8O.C25H24N8O.C23H21F3N6O3.C22H19F3N6O2/c1-15-19(14-35(2)34-15)16-5-9-31-23(12-16)33-25(38)37-18-7-10-36(13-18)21-4-3-20(32-24(21)37)17-6-8-30-22(11-17)26(27,28)29;1-16-11-18(6-8-26-16)21-3-4-22-24(29-21)33(20-7-10-32(22)15-20)25(34)30-23-12-17(5-9-27-23)19-13-28-31(2)14-19;24-23(25,26)18-12-14(6-8-27-18)16-4-5-17-21(28-16)32(15-7-9-31(17)13-15)22(34)30-19-2-1-3-20(29-19)35-11-10-33;1-29-12-26-18(10-19(29)32)28-21(33)31-15-7-8-30(11-15)17-6-5-16(27-20(17)31)13-3-2-4-14(9-13)22(23,24)25/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38);3-6,8-9,11-14,20H,7,10,15H2,1-2H3,(H,27,30,34);1-6,8,12,15,33H,7,9-11,13H2,(H,29,30,34);2-6,9-10,12,15H,7-8,11H2,1H3,(H,28,33)/t18-;20-;2*15-/m0000/s1
• InChIKey: OGCLFLCJZGKLIT-QCDAHARRSA-N
• XLogP: 15.83
• TPSA: 371.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.92
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 159984040) is (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cnn(C)c4)ccn2)[C@H]2CCN3C2)ccn1.Cc1nn(C)cc1-c1ccnc(NC(=O)N2c3nc(-c4ccnc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.Cn1cnc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc1=O.O=C(Nc1cccc(OCCO)n1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is OGCLFLCJZGKLIT-QCDAHARRSA-N. The full InChI is InChI=1S/C26H23F3N8O.C25H24N8O.C23H21F3N6O3.C22H19F3N6O2/c1-15-19(14-35(2)34-15)16-5-9-31-23(12-16)33-25(38)37-18-7-10-36(13-18)21-4-3-20(32-24(21)37)17-6-8-30-22(11-17)26(27,28)29;1-16-11-18(6-8-26-16)21-3-4-22-24(29-21)33(20-7-10-32(22)15-20)25(34)30-23-12-17(5-9-27-23)19-13-28-31(2)14-19;24-23(25,26)18-12-14(6-8-27-18)16-4-5-17-21(28-16)32(15-7-9-31(17)13-15)22(34)30-19-2-1-3-20(29-19)35-11-10-33;1-29-12-26-18(10-19(29)32)28-21(33)31-15-7-8-30(11-15)17-6-5-16(27-20(17)31)13-3-2-4-14(9-13)22(23,24)25/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38);3-6,8-9,11-14,20H,7,10,15H2,1-2H3,(H,27,30,34);1-6,8,12,15,33H,7,9-11,13H2,(H,29,30,34);2-6,9-10,12,15H,7-8,11H2,1H3,(H,28,33)/t18-;20-;2*15-/m0000/s1.

What are the key properties of (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1915.92 g/mol, XLogP of 15.83, 13 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-hydroxyethoxy)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methyl-6-oxopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 159984040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).