(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C17H22F4N4O4 — CID 127022227

IUPAC(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O2.C2HF3O2/c1-19(2)14(21)11-5-10-8-20(4-3-13(10)22-9-11)15-17-6-12(16)7-18-15;3-2(4,5)1(6)7/h6-7,10-11,13H,3-5,8-9H2,1-2H3;(H,6,7)/t10-,11-,13+;/m1./s1
InChIKeyRRSRJQUBJRXJEL-CSTPHZADSA-N
MW422.38 g/mol
LogP1.57
Rot. Bonds2

About (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022227) has the molecular formula C17H22F4N4O4 and a molecular weight of 422.38 g/mol. Its IUPAC name is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022227
Molecular FormulaC17H22F4N4O4
Molecular Weight422.38 g/mol
Exact Mass422.16
IUPAC Name(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O2.C2HF3O2/c1-19(2)14(21)11-5-10-8-20(4-3-13(10)22-9-11)15-17-6-12(16)7-18-15;3-2(4,5)1(6)7/h6-7,10-11,13H,3-5,8-9H2,1-2H3;(H,6,7)/t10-,11-,13+;/m1./s1
InChIKeyRRSRJQUBJRXJEL-CSTPHZADSA-N
XLogP1.57
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 127022227) is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RRSRJQUBJRXJEL-CSTPHZADSA-N. The full InChI is InChI=1S/C15H21FN4O2.C2HF3O2/c1-19(2)14(21)11-5-10-8-20(4-3-13(10)22-9-11)15-17-6-12(16)7-18-15;3-2(4,5)1(6)7/h6-7,10-11,13H,3-5,8-9H2,1-2H3;(H,6,7)/t10-,11-,13+;/m1./s1.
What are the key properties of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 422.38 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).