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]-1,3-oxazole-5-carboxamide

C18H20F3N5O5 — CID 171558352

IUPACN-[[(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]-1,3-oxazole-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1cnco1
InChIInChI=1S/C18H20F3N5O5/c1-17(2)30-14-9(25-13-6-22-5-12(26-13)18(19,20)21)7-28-10(15(14)31-17)4-24-16(27)11-3-23-8-29-11/h3,5-6,8-10,14-15H,4,7H2,1-2H3,(H,24,27)(H,25,26)/t9-,10+,14+,15-/m0/s1
InChIKeyXEJFNLYKEOCSCP-RZCHIYRCSA-N
MW443.38 g/mol
LogP1.61
Rot. Bonds5

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]-1,3-oxazole-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]-1,3-oxazole-5-carboxamide (PubChem CID 171558352) has the molecular formula C18H20F3N5O5 and a molecular weight of 443.38 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]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(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]-1,3-oxazole-5-carboxamide
PubChem CID171558352
Molecular FormulaC18H20F3N5O5
Molecular Weight443.38 g/mol
Exact Mass443.14
IUPAC NameN-[[(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]-1,3-oxazole-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1cnco1
InChIInChI=1S/C18H20F3N5O5/c1-17(2)30-14-9(25-13-6-22-5-12(26-13)18(19,20)21)7-28-10(15(14)31-17)4-24-16(27)11-3-23-8-29-11/h3,5-6,8-10,14-15H,4,7H2,1-2H3,(H,24,27)(H,25,26)/t9-,10+,14+,15-/m0/s1
InChIKeyXEJFNLYKEOCSCP-RZCHIYRCSA-N
XLogP1.61
TPSA120.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]-1,3-oxazole-5-carboxamide with MolForge

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Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 171556685
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]-1H-imidazole-5-carboxamide
CID 171557184
N-[(3,4-dihydroxyoxan-2-yl)methyl]-1,3-oxazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557410
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1,3-oxazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557449
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]pyrazine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557760
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]pyrazine-2-carboxamide
CID 171557821

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]-1,3-oxazole-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]-1,3-oxazole-5-carboxamide (CID 171558352) 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]-1,3-oxazole-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]-1,3-oxazole-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]-1,3-oxazole-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)c1cnco1.
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]-1,3-oxazole-5-carboxamide?
The InChIKey is XEJFNLYKEOCSCP-RZCHIYRCSA-N. The full InChI is InChI=1S/C18H20F3N5O5/c1-17(2)30-14-9(25-13-6-22-5-12(26-13)18(19,20)21)7-28-10(15(14)31-17)4-24-16(27)11-3-23-8-29-11/h3,5-6,8-10,14-15H,4,7H2,1-2H3,(H,24,27)(H,25,26)/t9-,10+,14+,15-/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]-1,3-oxazole-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]-1,3-oxazole-5-carboxamide has a molecular weight of 443.38 g/mol, XLogP of 1.61, 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]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 171558352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).