(9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid

C85H87F9N24O14 — CID 159764517

About (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid

(9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 159764517) has the molecular formula C85H87F9N24O14 and a molecular weight of 1839.77 g/mol. Its IUPAC name is (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 159764517
• Molecular Formula: C85H87F9N24O14
• Molecular Weight: 1839.77 g/mol
• Exact Mass: 1838.67
• IUPAC Name: (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid
• SMILES: C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)O)ccn1)[C@H]1CCN2C1)C(F)(F)F.NC[C@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(CCc1cccnc1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.O=C(N[C@@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cccnc1)[C@H]1CCN2C1
• InChI: InChI=1S/C26H28N6O5.C20H19F3N6O4.C20H21F3N6O2.C19H19F3N6O3/c33-15-19(34)16-37-20-7-10-28-24(12-20)30-26(36)32-18-8-11-31(14-18)22-5-4-21(29-25(22)32)23(35)6-3-17-2-1-9-27-13-17;1-10(20(21,22)23)25-17(30)13-2-3-14-16(26-13)29(12-5-7-28(14)9-12)19(33)27-15-8-11(18(31)32)4-6-24-15;21-20(22,23)12(10-24)9-16(30)14-4-5-15-18(26-14)29(13-6-8-28(15)11-13)19(31)27-17-3-1-2-7-25-17;20-19(21,22)15(10-29)26-17(30)13-3-4-14-16(25-13)28(12-5-7-27(14)9-12)18(31)24-11-2-1-6-23-8-11/h1-2,4-5,7,9-10,12-13,18-19,33-34H,3,6,8,11,14-16H2,(H,28,30,36);2-4,6,8,10,12H,5,7,9H2,1H3,(H,25,30)(H,31,32)(H,24,27,33);1-5,7,12-13H,6,8-11,24H2,(H,25,27,31);1-4,6,8,12,15,29H,5,7,9-10H2,(H,24,31)(H,26,30)/t18-,19+;10-,12+;12-,13-;12-,15-/m0100/s1
• InChIKey: NFIFEFTYTVTJAX-HEHOHOHASA-N
• XLogP: 9.11
• TPSA: 483.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1839.77
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid?

The IUPAC name of (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid (CID 159764517) is (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid.

What is the SMILES notation for (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid?

The canonical SMILES for (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)O)ccn1)[C@H]1CCN2C1)C(F)(F)F.NC[C@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(CCc1cccnc1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.O=C(N[C@@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cccnc1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid?

The InChIKey is NFIFEFTYTVTJAX-HEHOHOHASA-N. The full InChI is InChI=1S/C26H28N6O5.C20H19F3N6O4.C20H21F3N6O2.C19H19F3N6O3/c33-15-19(34)16-37-20-7-10-28-24(12-20)30-26(36)32-18-8-11-31(14-18)22-5-4-21(29-25(22)32)23(35)6-3-17-2-1-9-27-13-17;1-10(20(21,22)23)25-17(30)13-2-3-14-16(26-13)29(12-5-7-28(14)9-12)19(33)27-15-8-11(18(31)32)4-6-24-15;21-20(22,23)12(10-24)9-16(30)14-4-5-15-18(26-14)29(13-6-8-28(15)11-13)19(31)27-17-3-1-2-7-25-17;20-19(21,22)15(10-29)26-17(30)13-3-4-14-16(25-13)28(12-5-7-27(14)9-12)18(31)24-11-2-1-6-23-8-11/h1-2,4-5,7,9-10,12-13,18-19,33-34H,3,6,8,11,14-16H2,(H,28,30,36);2-4,6,8,10,12H,5,7,9H2,1H3,(H,25,30)(H,31,32)(H,24,27,33);1-5,7,12-13H,6,8-11,24H2,(H,25,27,31);1-4,6,8,12,15,29H,5,7,9-10H2,(H,24,31)(H,26,30)/t18-,19+;10-,12+;12-,13-;12-,15-/m0100/s1.

What are the key properties of (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid?

(9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 1839.77 g/mol, XLogP of 9.11, 22 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-pyridin-3-ylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 159764517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).