3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C18H25F4N5O4 — CID 155837620

IUPAC3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NCC[C@@]12CCO[C@@H]1CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN5O2.C2HF3O2/c1-21(2)15(23)18-6-4-16-5-8-24-13(16)3-7-22(11-16)14-19-9-12(17)10-20-14;3-2(4,5)1(6)7/h9-10,13H,3-8,11H2,1-2H3,(H,18,23);(H,6,7)/t13-,16+;/m1./s1
InChIKeyWQRNHLWDSGNWJB-CACIRBSMSA-N
MW451.42 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155837620) has the molecular formula C18H25F4N5O4 and a molecular weight of 451.42 g/mol. Its IUPAC name is 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155837620
Molecular FormulaC18H25F4N5O4
Molecular Weight451.42 g/mol
Exact Mass451.18
IUPAC Name3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NCC[C@@]12CCO[C@@H]1CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN5O2.C2HF3O2/c1-21(2)15(23)18-6-4-16-5-8-24-13(16)3-7-22(11-16)14-19-9-12(17)10-20-14;3-2(4,5)1(6)7/h9-10,13H,3-8,11H2,1-2H3,(H,18,23);(H,6,7)/t13-,16+;/m1./s1
InChIKeyWQRNHLWDSGNWJB-CACIRBSMSA-N
XLogP1.90
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea
CID 97477281
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127021817
N-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-2-methoxyacetamide
CID 98894686
N-[2-[(3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-2-methoxyacetamide
CID 124793125
3-[2-[(3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea
CID 125246360
3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea
CID 125246854
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155827229
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827498
[(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829908
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155830223

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155837620) is 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NCC[C@@]12CCO[C@@H]1CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is WQRNHLWDSGNWJB-CACIRBSMSA-N. The full InChI is InChI=1S/C16H24FN5O2.C2HF3O2/c1-21(2)15(23)18-6-4-16-5-8-24-13(16)3-7-22(11-16)14-19-9-12(17)10-20-14;3-2(4,5)1(6)7/h9-10,13H,3-8,11H2,1-2H3,(H,18,23);(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 451.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).