(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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

C61H63F9N18O9S — CID 161245963

About (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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 161245963) has the molecular formula C61H63F9N18O9S and a molecular weight of 1395.34 g/mol. Its IUPAC name is (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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: 161245963
• Molecular Formula: C61H63F9N18O9S
• Molecular Weight: 1395.34 g/mol
• Exact Mass: 1394.46
• IUPAC Name: (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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)Nc1cc3nc[nH]c3cn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(OC[C@H](O)CO)nn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1nccs1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N6O5.C21H20F3N7O2.C18H18F3N5O2S/c1-12(22(23,24)25)8-17(34)15-2-3-16-20(26-15)31(13-6-7-30(16)9-13)21(35)27-18-4-5-19(29-28-18)36-11-14(33)10-32;1-11(21(22,23)24)6-17(32)13-2-3-16-19(28-13)31(12-4-5-30(16)9-12)20(33)29-18-7-14-15(8-25-18)27-10-26-14;1-10(18(19,20)21)8-14(27)12-2-3-13-15(23-12)26(11-4-6-25(13)9-11)17(28)24-16-22-5-7-29-16/h2-5,12-14,32-33H,6-11H2,1H3,(H,27,28,35);2-3,7-8,10-12H,4-6,9H2,1H3,(H,26,27)(H,25,29,33);2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,22,24,28)/t12-,13-,14+;11-,12-;10-,11-/m000/s1
• InChIKey: VAQISKYUYKSGFE-AKNYPJEHSA-N
• XLogP: 9.70
• TPSA: 326.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1395.34
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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 161245963) is (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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)Nc1cc3nc[nH]c3cn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(OC[C@H](O)CO)nn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1nccs1)[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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 VAQISKYUYKSGFE-AKNYPJEHSA-N. The full InChI is InChI=1S/C22H25F3N6O5.C21H20F3N7O2.C18H18F3N5O2S/c1-12(22(23,24)25)8-17(34)15-2-3-16-20(26-15)31(13-6-7-30(16)9-13)21(35)27-18-4-5-19(29-28-18)36-11-14(33)10-32;1-11(21(22,23)24)6-17(32)13-2-3-16-19(28-13)31(12-4-5-30(16)9-12)20(33)29-18-7-14-15(8-25-18)27-10-26-14;1-10(18(19,20)21)8-14(27)12-2-3-13-15(23-12)26(11-4-6-25(13)9-11)17(28)24-16-22-5-7-29-16/h2-5,12-14,32-33H,6-11H2,1H3,(H,27,28,35);2-3,7-8,10-12H,4-6,9H2,1H3,(H,26,27)(H,25,29,33);2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,22,24,28)/t12-,13-,14+;11-,12-;10-,11-/m000/s1.

What are the key properties of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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 1395.34 g/mol, XLogP of 9.70, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-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)-N-(3H-imidazo[4,5-c]pyridin-6-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)-N-(1,3-thiazol-2-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 161245963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).