(9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride

C43H50ClF6N11O7S2 — CID 158043898

About (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride

(9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 158043898) has the molecular formula C43H50ClF6N11O7S2 and a molecular weight of 1046.52 g/mol. Its IUPAC name is (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

• Compound Name: (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride
• PubChem CID: 158043898
• Molecular Formula: C43H50ClF6N11O7S2
• Molecular Weight: 1046.52 g/mol
• Exact Mass: 1045.29
• IUPAC Name: (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride
• SMILES: Cl.NCC(F)(F)F.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1.S.S
• InChI: InChI=1S/C22H22F3N5O3.C19H19N5O4.C2H4F3N.ClH.2H2S/c23-22(24,25)7-5-17(31)15-3-4-16-20(27-15)30(14-6-8-29(16)12-14)21(32)28-19-10-13-2-1-9-33-18(13)11-26-19;25-18(26)13-3-4-14-17(21-13)24(12-5-6-23(14)10-12)19(27)22-16-8-11-2-1-7-28-15(11)9-20-16;3-2(4,5)1-6;;;/h3-4,10-11,14H,1-2,5-9,12H2,(H,26,28,32);3-4,8-9,12H,1-2,5-7,10H2,(H,25,26)(H,20,22,27);1,6H2;1H;2*1H2/t14-;12-;;;;/m00..../s1
• InChIKey: KBQYZKMBDZQYQN-IDWMFHJPSA-N
• XLogP: 7.24
• TPSA: 221.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.52
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride?

The IUPAC name of (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride (CID 158043898) is (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride.

What is the SMILES notation for (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride?

The canonical SMILES for (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride is Cl.NCC(F)(F)F.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1.S.S.

What is the InChIKey of (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride?

The InChIKey is KBQYZKMBDZQYQN-IDWMFHJPSA-N. The full InChI is InChI=1S/C22H22F3N5O3.C19H19N5O4.C2H4F3N.ClH.2H2S/c23-22(24,25)7-5-17(31)15-3-4-16-20(27-15)30(14-6-8-29(16)12-14)21(32)28-19-10-13-2-1-9-33-18(13)11-26-19;25-18(26)13-3-4-14-17(21-13)24(12-5-6-23(14)10-12)19(27)22-16-8-11-2-1-7-28-15(11)9-20-16;3-2(4,5)1-6;;;/h3-4,10-11,14H,1-2,5-9,12H2,(H,26,28,32);3-4,8-9,12H,1-2,5-7,10H2,(H,25,26)(H,20,22,27);1,6H2;1H;2*1H2/t14-;12-;;;;/m00..../s1.

What are the key properties of (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride?

(9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 1046.52 g/mol, XLogP of 7.24, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 158043898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).