(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride

C39H48ClF4N11O5S2 — CID 160962679

About (9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride

(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride (PubChem CID 160962679) has the molecular formula C39H48ClF4N11O5S2 and a molecular weight of 926.46 g/mol. Its IUPAC name is (9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride.

Molecular Properties

• Compound Name: (9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride
• PubChem CID: 160962679
• Molecular Formula: C39H48ClF4N11O5S2
• Molecular Weight: 926.46 g/mol
• Exact Mass: 925.29
• IUPAC Name: (9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride
• SMILES: CC(F)(F)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(F)(F)CN.Cl.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.S.S
• InChI: InChI=1S/C20H21F2N5O2.C16H15N5O3.C3H7F2N.ClH.2H2S/c1-20(21,22)9-7-16(28)14-5-6-15-18(24-14)27(13-8-11-26(15)12-13)19(29)25-17-4-2-3-10-23-17;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-3(4,5)2-6;;;/h2-6,10,13H,7-9,11-12H2,1H3,(H,23,25,29);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2,6H2,1H3;1H;2*1H2/t13-;10-;;;;/m00..../s1
• InChIKey: DAKWCIRACOQFNU-XENNIITESA-N
• XLogP: 6.78
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.46
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride (CID 160962679) is (9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride.

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

The canonical SMILES for (9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride is CC(F)(F)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(F)(F)CN.Cl.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.S.S.

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

The InChIKey is DAKWCIRACOQFNU-XENNIITESA-N. The full InChI is InChI=1S/C20H21F2N5O2.C16H15N5O3.C3H7F2N.ClH.2H2S/c1-20(21,22)9-7-16(28)14-5-6-15-18(24-14)27(13-8-11-26(15)12-13)19(29)25-17-4-2-3-10-23-17;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-3(4,5)2-6;;;/h2-6,10,13H,7-9,11-12H2,1H3,(H,23,25,29);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2,6H2,1H3;1H;2*1H2/t13-;10-;;;;/m00..../s1.

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

(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride has a molecular weight of 926.46 g/mol, XLogP of 6.78, 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-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoropropan-1-amine;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane;hydrochloride is sourced from PubChem (CID 160962679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).