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

C29H32F3N7O3 — CID 121359306

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

N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121359306) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-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: N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 121359306
• Molecular Formula: C29H32F3N7O3
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-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)CC[C@@H](COc2ncc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCCC3C4)cn2)CO1
• InChI: InChI=1S/C29H32F3N7O3/c1-28(2)9-8-18(17-42-28)16-41-26-34-12-21(13-35-26)36-27(40)39-22-7-4-10-38(15-22)23-14-33-24(37-25(23)39)19-5-3-6-20(11-19)29(30,31)32/h3,5-6,11-14,18,22H,4,7-10,15-17H2,1-2H3,(H,36,40)/t18-,22?/m0/s1
• InChIKey: AZPCVIUKHFJPEE-HXBUSHRASA-N
• XLogP: 5.56
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-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 N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121359306) is N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-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 N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-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 N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-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)CC[C@@H](COc2ncc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCCC3C4)cn2)CO1.

What is the InChIKey of N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-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 AZPCVIUKHFJPEE-HXBUSHRASA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-28(2)9-8-18(17-42-28)16-41-26-34-12-21(13-35-26)36-27(40)39-22-7-4-10-38(15-22)23-14-33-24(37-25(23)39)19-5-3-6-20(11-19)29(30,31)32/h3,5-6,11-14,18,22H,4,7-10,15-17H2,1-2H3,(H,36,40)/t18-,22?/m0/s1.

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

N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-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 583.62 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-6,6-dimethyloxan-3-yl]methoxy]pyrimidin-5-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 121359306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).