3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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

C41H43F4N11O5 — CID 158328412

About 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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

3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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 (PubChem CID 158328412) has the molecular formula C41H43F4N11O5 and a molecular weight of 845.86 g/mol. Its IUPAC name is 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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.

Molecular Properties

• Compound Name: 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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
• PubChem CID: 158328412
• Molecular Formula: C41H43F4N11O5
• Molecular Weight: 845.86 g/mol
• Exact Mass: 845.34
• IUPAC Name: 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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
• SMILES: NC1CC(F)(F)C1.O=C(CC1CC(F)(F)C1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C21H21F2N5O2.C16H15N5O3.C4H7F2N/c22-21(23)10-13(11-21)9-17(29)15-4-5-16-19(25-15)28(14-6-8-27(16)12-14)20(30)26-18-3-1-2-7-24-18;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;5-4(6)1-3(7)2-4/h1-5,7,13-14H,6,8-12H2,(H,24,26,30);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3H,1-2,7H2/t14-;10-;/m00./s1
• InChIKey: GPRVWSBQFHKVKY-YOXOOFMUSA-N
• XLogP: 6.27
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.86
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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?

The IUPAC name of 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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 (CID 158328412) is 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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.

What is the SMILES notation for 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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?

The canonical SMILES for 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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 is NC1CC(F)(F)C1.O=C(CC1CC(F)(F)C1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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?

The InChIKey is GPRVWSBQFHKVKY-YOXOOFMUSA-N. The full InChI is InChI=1S/C21H21F2N5O2.C16H15N5O3.C4H7F2N/c22-21(23)10-13(11-21)9-17(29)15-4-5-16-19(25-15)28(14-6-8-27(16)12-14)20(30)26-18-3-1-2-7-24-18;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;5-4(6)1-3(7)2-4/h1-5,7,13-14H,6,8-12H2,(H,24,26,30);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3H,1-2,7H2/t14-;10-;/m00./s1.

What are the key properties of 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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?

3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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 has a molecular weight of 845.86 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluorocyclobutan-1-amine;(9S)-5-[2-(3,3-difluorocyclobutyl)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 is sourced from PubChem (CID 158328412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).