(2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane

C39H47F8N11O7S4 — CID 157322576

About (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane

(2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (PubChem CID 157322576) has the molecular formula C39H47F8N11O7S4 and a molecular weight of 1062.13 g/mol. Its IUPAC name is (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane.

Molecular Properties

• Compound Name: (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• PubChem CID: 157322576
• Molecular Formula: C39H47F8N11O7S4
• Molecular Weight: 1062.13 g/mol
• Exact Mass: 1061.24
• IUPAC Name: (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• SMILES: NC[C@H](O)C(F)(F)F.O=C(CC[C@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.S.S.S.S
• InChI: InChI=1S/C20H19F4N5O3.C16H14FN5O3.C3H6F3NO.4H2S/c21-11-1-6-17(25-9-11)27-19(32)29-12-7-8-28(10-12)14-3-2-13(26-18(14)29)15(30)4-5-16(31)20(22,23)24;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;4-3(5,6)2(8)1-7;;;;/h1-3,6,9,12,16,31H,4-5,7-8,10H2,(H,25,27,32);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);2,8H,1,7H2;4*1H2/t12-,16-;10-;2-;;;;/m000..../s1
• InChIKey: BEINWCVRHOIJCC-ARSUJYSQSA-N
• XLogP: 5.40
• TPSA: 243.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1062.13
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The IUPAC name of (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (CID 157322576) is (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane.

What is the SMILES notation for (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The canonical SMILES for (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is NC[C@H](O)C(F)(F)F.O=C(CC[C@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.S.S.S.S.

What is the InChIKey of (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The InChIKey is BEINWCVRHOIJCC-ARSUJYSQSA-N. The full InChI is InChI=1S/C20H19F4N5O3.C16H14FN5O3.C3H6F3NO.4H2S/c21-11-1-6-17(25-9-11)27-19(32)29-12-7-8-28(10-12)14-3-2-13(26-18(14)29)15(30)4-5-16(31)20(22,23)24;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;4-3(5,6)2(8)1-7;;;;/h1-3,6,9,12,16,31H,4-5,7-8,10H2,(H,25,27,32);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);2,8H,1,7H2;4*1H2/t12-,16-;10-;2-;;;;/m000..../s1.

What are the key properties of (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

(2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane has a molecular weight of 1062.13 g/mol, XLogP of 5.40, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-1,1,1-trifluoropropan-2-ol;(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-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is sourced from PubChem (CID 157322576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).