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]bicyclo[1.1.1]pentane-1-carboxamide

C20H25F3N4O4 — CID 170982708

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]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)C12CC(C1)C2
InChIInChI=1S/C20H25F3N4O4/c1-18(2)30-15-11(26-14-8-24-7-13(27-14)20(21,22)23)9-29-12(16(15)31-18)6-25-17(28)19-3-10(4-19)5-19/h7-8,10-12,15-16H,3-6,9H2,1-2H3,(H,25,28)(H,26,27)/t10?,11-,12+,15+,16-,19?/m0/s1
InChIKeyQOSVBBFLWTUZTR-DWSGGFNYSA-N
MW442.44 g/mol
LogP2.11
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]bicyclo[1.1.1]pentane-1-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]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 170982708) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 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]bicyclo[1.1.1]pentane-1-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]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID170982708
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
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]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)C12CC(C1)C2
InChIInChI=1S/C20H25F3N4O4/c1-18(2)30-15-11(26-14-8-24-7-13(27-14)20(21,22)23)9-29-12(16(15)31-18)6-25-17(28)19-3-10(4-19)5-19/h7-8,10-12,15-16H,3-6,9H2,1-2H3,(H,25,28)(H,26,27)/t10?,11-,12+,15+,16-,19?/m0/s1
InChIKeyQOSVBBFLWTUZTR-DWSGGFNYSA-N
XLogP2.11
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]bicyclo[1.1.1]pentane-1-carboxamide with MolForge

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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]bicyclo[1.1.1]pentane-1-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]bicyclo[1.1.1]pentane-1-carboxamide (CID 170982708) 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]bicyclo[1.1.1]pentane-1-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]bicyclo[1.1.1]pentane-1-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]bicyclo[1.1.1]pentane-1-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)C12CC(C1)C2.
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]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is QOSVBBFLWTUZTR-DWSGGFNYSA-N. The full InChI is InChI=1S/C20H25F3N4O4/c1-18(2)30-15-11(26-14-8-24-7-13(27-14)20(21,22)23)9-29-12(16(15)31-18)6-25-17(28)19-3-10(4-19)5-19/h7-8,10-12,15-16H,3-6,9H2,1-2H3,(H,25,28)(H,26,27)/t10?,11-,12+,15+,16-,19?/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]bicyclo[1.1.1]pentane-1-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]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 170982708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).