(9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide

C26H32F2N6O5 — CID 121351697

About (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide

(9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide (PubChem CID 121351697) has the molecular formula C26H32F2N6O5 and a molecular weight of 546.58 g/mol. Its IUPAC name is (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide.

Molecular Properties

• Compound Name: (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide
• PubChem CID: 121351697
• Molecular Formula: C26H32F2N6O5
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.24
• IUPAC Name: (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide
• SMILES: CC(F)(F)CNC(=O)c1nc2c(cc1C(N)=O)N1CCC[C@@H](C1)N2c1cc(OC[C@H]2COC(C)(C)O2)ccn1
• InChI: InChI=1S/C26H32F2N6O5/c1-25(2)38-13-17(39-25)12-37-16-6-7-30-20(9-16)34-15-5-4-8-33(11-15)19-10-18(22(29)35)21(32-23(19)34)24(36)31-14-26(3,27)28/h6-7,9-10,15,17H,4-5,8,11-14H2,1-3H3,(H2,29,35)(H,31,36)/t15-,17-/m0/s1
• InChIKey: XPJQPAJLIHECMP-RDJZCZTQSA-N
• XLogP: 2.61
• TPSA: 132.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?

The IUPAC name of (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide (CID 121351697) is (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide.

What is the SMILES notation for (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?

The canonical SMILES for (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide is CC(F)(F)CNC(=O)c1nc2c(cc1C(N)=O)N1CCC[C@@H](C1)N2c1cc(OC[C@H]2COC(C)(C)O2)ccn1.

What is the InChIKey of (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?

The InChIKey is XPJQPAJLIHECMP-RDJZCZTQSA-N. The full InChI is InChI=1S/C26H32F2N6O5/c1-25(2)38-13-17(39-25)12-37-16-6-7-30-20(9-16)34-15-5-4-8-33(11-15)19-10-18(22(29)35)21(32-23(19)34)24(36)31-14-26(3,27)28/h6-7,9-10,15,17H,4-5,8,11-14H2,1-3H3,(H2,29,35)(H,31,36)/t15-,17-/m0/s1.

What are the key properties of (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?

(9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide has a molecular weight of 546.58 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-N-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide is sourced from PubChem (CID 121351697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).