(9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C25H24F3N7O3 — CID 121359314

About (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359314) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 121359314
• Molecular Formula: C25H24F3N7O3
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.19
• IUPAC Name: (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1ccnc(OC2CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
• InChI: InChI=1S/C25H24F3N7O3/c26-25(27,28)16-3-1-2-15(12-16)21-30-13-19-22(33-21)35(17-5-9-34(19)14-17)24(36)32-20-4-8-29-23(31-20)38-18-6-10-37-11-7-18/h1-4,8,12-13,17-18H,5-7,9-11,14H2,(H,29,31,32,36)/t17-/m0/s1
• InChIKey: BDUNRQXHDQTHFT-KRWDZBQOSA-N
• XLogP: 4.14
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359314) is (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1ccnc(OC2CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The InChIKey is BDUNRQXHDQTHFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c26-25(27,28)16-3-1-2-15(12-16)21-30-13-19-22(33-21)35(17-5-9-34(19)14-17)24(36)32-20-4-8-29-23(31-20)38-18-6-10-37-11-7-18/h1-4,8,12-13,17-18H,5-7,9-11,14H2,(H,29,31,32,36)/t17-/m0/s1.

What are the key properties of (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

(9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121359314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).