(9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane

C37H41F6N11O5S2 — CID 161009381

About (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane

(9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane (PubChem CID 161009381) has the molecular formula C37H41F6N11O5S2 and a molecular weight of 897.93 g/mol. Its IUPAC name is (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane.

Molecular Properties

• Compound Name: (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane
• PubChem CID: 161009381
• Molecular Formula: C37H41F6N11O5S2
• Molecular Weight: 897.93 g/mol
• Exact Mass: 897.26
• IUPAC Name: (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane
• SMILES: NCC(F)F.O=C(CCC(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
• InChI: InChI=1S/C19H18F3N5O2.C16H14FN5O3.C2H5F2N.2H2S/c20-11-1-6-17(23-9-11)25-19(29)27-12-7-8-26(10-12)14-3-2-13(24-18(14)27)15(28)4-5-16(21)22;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;3-2(4)1-5;;/h1-3,6,9,12,16H,4-5,7-8,10H2,(H,23,25,29);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);2H,1,5H2;2*1H2/t12-;10-;;;/m00.../s1
• InChIKey: TWXXBWLKKHKIPM-KEZXCTSTSA-N
• XLogP: 5.86
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.93
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane?

The IUPAC name of (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane (CID 161009381) is (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane.

What is the SMILES notation for (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane?

The canonical SMILES for (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane is NCC(F)F.O=C(CCC(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.

What is the InChIKey of (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane?

The InChIKey is TWXXBWLKKHKIPM-KEZXCTSTSA-N. The full InChI is InChI=1S/C19H18F3N5O2.C16H14FN5O3.C2H5F2N.2H2S/c20-11-1-6-17(23-9-11)25-19(29)27-12-7-8-26(10-12)14-3-2-13(24-18(14)27)15(28)4-5-16(21)22;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;3-2(4)1-5;;/h1-3,6,9,12,16H,4-5,7-8,10H2,(H,23,25,29);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);2H,1,5H2;2*1H2/t12-;10-;;;/m00.../s1.

What are the key properties of (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane?

(9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane has a molecular weight of 897.93 g/mol, XLogP of 5.86, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(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;sulfane is sourced from PubChem (CID 161009381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).