(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C27H28F3N7O4 — CID 121351741

About (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121351741) has the molecular formula C27H28F3N7O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 121351741
• Molecular Formula: C27H28F3N7O4
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.22
• IUPAC Name: (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: CC1(C)OCC(COc2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCC[C@H]3C4)n2)O1
• InChI: InChI=1S/C27H28F3N7O4/c1-26(2)40-15-19(41-26)14-39-21-8-9-31-24(33-21)35-25(38)37-18-7-4-10-36(13-18)20-12-32-22(34-23(20)37)16-5-3-6-17(11-16)27(28,29)30/h3,5-6,8-9,11-12,18-19H,4,7,10,13-15H2,1-2H3,(H,31,33,35,38)/t18-,19?/m0/s1
• InChIKey: ZJFAZNCNWGFXNA-OYKVQYDMSA-N
• XLogP: 4.50
• TPSA: 114.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121351741) is (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is CC1(C)OCC(COc2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCC[C@H]3C4)n2)O1.

What is the InChIKey of (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is ZJFAZNCNWGFXNA-OYKVQYDMSA-N. The full InChI is InChI=1S/C27H28F3N7O4/c1-26(2)40-15-19(41-26)14-39-21-8-9-31-24(33-21)35-25(38)37-18-7-4-10-36(13-18)20-12-32-22(34-23(20)37)16-5-3-6-17(11-16)27(28,29)30/h3,5-6,8-9,11-12,18-19H,4,7,10,13-15H2,1-2H3,(H,31,33,35,38)/t18-,19?/m0/s1.

What are the key properties of (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).