(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine

C41H43F8N11O5 — CID 159839778

About (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine

(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine (PubChem CID 159839778) has the molecular formula C41H43F8N11O5 and a molecular weight of 921.85 g/mol. Its IUPAC name is (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine.

Molecular Properties

• Compound Name: (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine
• PubChem CID: 159839778
• Molecular Formula: C41H43F8N11O5
• Molecular Weight: 921.85 g/mol
• Exact Mass: 921.33
• IUPAC Name: (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine
• SMILES: CC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1)C(F)(F)F.CC[C@@H](N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1
• InChI: InChI=1S/C21H21F4N5O2.C16H14FN5O3.C4H8F3N/c1-2-12(21(23,24)25)9-17(31)15-4-5-16-19(27-15)30(14-7-8-29(16)11-14)20(32)28-18-6-3-13(22)10-26-18;17-9-1-4-13(18-7-9)20-16(25)22-10-5-6-21(8-10)12-3-2-11(15(23)24)19-14(12)22;1-2-3(8)4(5,6)7/h3-6,10,12,14H,2,7-9,11H2,1H3,(H,26,28,32);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);3H,2,8H2,1H3/t12-,14-;10-;3-/m001/s1
• InChIKey: NONMCGSTPSACFA-LSNJVRRRSA-N
• XLogP: 7.64
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.85
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine?

The IUPAC name of (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine (CID 159839778) is (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine.

What is the SMILES notation for (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine?

The canonical SMILES for (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine is CC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1)C(F)(F)F.CC[C@@H](N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine?

The InChIKey is NONMCGSTPSACFA-LSNJVRRRSA-N. The full InChI is InChI=1S/C21H21F4N5O2.C16H14FN5O3.C4H8F3N/c1-2-12(21(23,24)25)9-17(31)15-4-5-16-19(27-15)30(14-7-8-29(16)11-14)20(32)28-18-6-3-13(22)10-26-18;17-9-1-4-13(18-7-9)20-16(25)22-10-5-6-21(8-10)12-3-2-11(15(23)24)19-14(12)22;1-2-3(8)4(5,6)7/h3-6,10,12,14H,2,7-9,11H2,1H3,(H,26,28,32);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);3H,2,8H2,1H3/t12-,14-;10-;3-/m001/s1.

What are the key properties of (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine?

(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine has a molecular weight of 921.85 g/mol, XLogP of 7.64, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluorobutan-2-amine is sourced from PubChem (CID 159839778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).