N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide

C19H21F3N6O4 — CID 171558501

About N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide

N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 171558501) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide
• PubChem CID: 171558501
• Molecular Formula: C19H21F3N6O4
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1cncnc1
• InChI: InChI=1S/C19H21F3N6O4/c1-18(2)31-15-11(27-14-7-23-6-13(28-14)19(20,21)22)8-30-12(16(15)32-18)5-26-17(29)10-3-24-9-25-4-10/h3-4,6-7,9,11-12,15-16H,5,8H2,1-2H3,(H,26,29)(H,27,28)/t11-,12+,15+,16-/m0/s1
• InChIKey: ZWSLZVLQTPCBAC-OJDYBEQGSA-N
• XLogP: 1.41
• TPSA: 120.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide?

The IUPAC name of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide (CID 171558501) is N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1cncnc1.

What is the InChIKey of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide?

The InChIKey is ZWSLZVLQTPCBAC-OJDYBEQGSA-N. The full InChI is InChI=1S/C19H21F3N6O4/c1-18(2)31-15-11(27-14-7-23-6-13(28-14)19(20,21)22)8-30-12(16(15)32-18)5-26-17(29)10-3-24-9-25-4-10/h3-4,6-7,9,11-12,15-16H,5,8H2,1-2H3,(H,26,29)(H,27,28)/t11-,12+,15+,16-/m0/s1.

What are the key properties of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide?

N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171558501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).