(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C16H21F3N4O5 — CID 127024005

IUPAC(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@H]3O[C@H](C(=O)N(C)C)C[C@@H]32)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O3.C2HF3O2/c1-17(2)14(19)11-6-9-10(21-11)4-5-18(9)12-7-13(20-3)16-8-15-12;3-2(4,5)1(6)7/h7-11H,4-6H2,1-3H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeyFAHKLMFMRGPJNM-AELSBENASA-N
MW406.36 g/mol
LogP0.94
Rot. Bonds3

About (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127024005) has the molecular formula C16H21F3N4O5 and a molecular weight of 406.36 g/mol. Its IUPAC name is (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127024005
Molecular FormulaC16H21F3N4O5
Molecular Weight406.36 g/mol
Exact Mass406.15
IUPAC Name(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@H]3O[C@H](C(=O)N(C)C)C[C@@H]32)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O3.C2HF3O2/c1-17(2)14(19)11-6-9-10(21-11)4-5-18(9)12-7-13(20-3)16-8-15-12;3-2(4,5)1(6)7/h7-11H,4-6H2,1-3H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeyFAHKLMFMRGPJNM-AELSBENASA-N
XLogP0.94
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127024005) is (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@@H]3O[C@H](C(=O)N(C)C)C[C@@H]32)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FAHKLMFMRGPJNM-AELSBENASA-N. The full InChI is InChI=1S/C14H20N4O3.C2HF3O2/c1-17(2)14(19)11-6-9-10(21-11)4-5-18(9)12-7-13(20-3)16-8-15-12;3-2(4,5)1(6)7/h7-11H,4-6H2,1-3H3;(H,6,7)/t9-,10-,11-;/m0./s1.
What are the key properties of (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 406.36 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).