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

C28H30F3N7O4 — CID 121351866

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

(9S)-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121351866) has the molecular formula C28H30F3N7O4 and a molecular weight of 585.59 g/mol. Its IUPAC name is (9S)-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-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-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 121351866
• Molecular Formula: C28H30F3N7O4
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.23
• IUPAC Name: (9S)-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cnc(OC[C@H]2COC(C)(C)O2)nc1
• InChI: InChI=1S/C28H30F3N7O4/c1-16-22-24(36-23(34-16)17-6-4-7-18(10-17)28(29,30)31)38(20-8-5-9-37(22)13-20)26(39)35-19-11-32-25(33-12-19)40-14-21-15-41-27(2,3)42-21/h4,6-7,10-12,20-21H,5,8-9,13-15H2,1-3H3,(H,35,39)/t20-,21-/m0/s1
• InChIKey: NMGVQGAFEZIRJL-SFTDATJTSA-N
• XLogP: 4.81
• TPSA: 114.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-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-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121351866) is (9S)-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-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-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-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-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cnc(OC[C@H]2COC(C)(C)O2)nc1.

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

The InChIKey is NMGVQGAFEZIRJL-SFTDATJTSA-N. The full InChI is InChI=1S/C28H30F3N7O4/c1-16-22-24(36-23(34-16)17-6-4-7-18(10-17)28(29,30)31)38(20-8-5-9-37(22)13-20)26(39)35-19-11-32-25(33-12-19)40-14-21-15-41-27(2,3)42-21/h4,6-7,10-12,20-21H,5,8-9,13-15H2,1-3H3,(H,35,39)/t20-,21-/m0/s1.

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

(9S)-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-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 585.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-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 121351866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).