2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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

C39H44ClF4N11O5S2 — CID 159299632

About 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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

2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 159299632) has the molecular formula C39H44ClF4N11O5S2 and a molecular weight of 922.43 g/mol. Its IUPAC name is 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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: 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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: 159299632
• Molecular Formula: C39H44ClF4N11O5S2
• Molecular Weight: 922.43 g/mol
• Exact Mass: 921.26
• IUPAC Name: 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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: Cl.NC1CC1(F)F.O=C(CC1CC1(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.S.S
• InChI: InChI=1S/C20H19F2N5O2.C16H15N5O3.C3H5F2N.ClH.2H2S/c21-20(22)10-12(20)9-16(28)14-4-5-15-18(24-14)27(13-6-8-26(15)11-13)19(29)25-17-3-1-2-7-23-17;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;4-3(5)1-2(3)6;;;/h1-5,7,12-13H,6,8-11H2,(H,23,25,29);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2H,1,6H2;1H;2*1H2/t12?,13-;10-;;;;/m00..../s1
• InChIKey: BJEJRNQXTQPOBE-NMTBGXEDSA-N
• XLogP: 6.14
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.43
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 159299632) is 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 Cl.NC1CC1(F)F.O=C(CC1CC1(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.S.S.

What is the InChIKey of 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 BJEJRNQXTQPOBE-NMTBGXEDSA-N. The full InChI is InChI=1S/C20H19F2N5O2.C16H15N5O3.C3H5F2N.ClH.2H2S/c21-20(22)10-12(20)9-16(28)14-4-5-15-18(24-14)27(13-6-8-26(15)11-13)19(29)25-17-3-1-2-7-23-17;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;4-3(5)1-2(3)6;;;/h1-5,7,12-13H,6,8-11H2,(H,23,25,29);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2H,1,6H2;1H;2*1H2/t12?,13-;10-;;;;/m00..../s1.

What are the key properties of 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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?

2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 922.43 g/mol, XLogP of 6.14, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 159299632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).