(3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 155828070

IUPAC(3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@H]1C[C@H]2OCC[C@H]2N(c2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-10(2)18-14(20)11-8-13-12(4-7-21-13)19(9-11)15-16-5-3-6-17-15;3-2(4,5)1(6)7/h3,5-6,10-13H,4,7-9H2,1-2H3,(H,18,20);(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyHTRUGKZQUUDABC-LUHWTZLKSA-N
MW404.39 g/mol
LogP1.62
Rot. Bonds3

About (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828070) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828070
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name(3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@H]1C[C@H]2OCC[C@H]2N(c2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-10(2)18-14(20)11-8-13-12(4-7-21-13)19(9-11)15-16-5-3-6-17-15;3-2(4,5)1(6)7/h3,5-6,10-13H,4,7-9H2,1-2H3,(H,18,20);(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyHTRUGKZQUUDABC-LUHWTZLKSA-N
XLogP1.62
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155828070) is (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)[C@H]1C[C@H]2OCC[C@H]2N(c2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HTRUGKZQUUDABC-LUHWTZLKSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-10(2)18-14(20)11-8-13-12(4-7-21-13)19(9-11)15-16-5-3-6-17-15;3-2(4,5)1(6)7/h3,5-6,10-13H,4,7-9H2,1-2H3,(H,18,20);(H,6,7)/t11-,12+,13+;/m0./s1.
What are the key properties of (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).