5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C21H22F2N6O4 — CID 140824739

About 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824739) has the molecular formula C21H22F2N6O4 and a molecular weight of 460.44 g/mol. Its IUPAC name is 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 140824739
• Molecular Formula: C21H22F2N6O4
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.17
• IUPAC Name: 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: O=C(NC1CC1(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)C1CCN2C1
• InChI: InChI=1S/C21H22F2N6O4/c22-21(23)10-16(21)26-19(31)14-1-2-15-18(25-14)29(12-4-6-28(15)11-12)20(32)27-17-9-13(3-5-24-17)33-8-7-30/h1-3,5,9,12,16,30H,4,6-8,10-11H2,(H,26,31)(H,24,27,32)
• InChIKey: JFZZSGCTQVNKJA-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824739) is 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(NC1CC1(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)C1CCN2C1.

What is the InChIKey of 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is JFZZSGCTQVNKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O4/c22-21(23)10-16(21)26-19(31)14-1-2-15-18(25-14)29(12-4-6-28(15)11-12)20(32)27-17-9-13(3-5-24-17)33-8-7-30/h1-3,5,9,12,16,30H,4,6-8,10-11H2,(H,26,31)(H,24,27,32).

What are the key properties of 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 460.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(2,2-difluorocyclopropyl)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).