N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H20F4N6O4 — CID 155827703

IUPACN-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN6O2.C2HF3O2/c1-22-5-4-18-14(22)15(24)21-11-9-23(12-3-2-6-25-13(11)12)16-19-7-10(17)8-20-16;3-2(4,5)1(6)7/h4-5,7-8,11-13H,2-3,6,9H2,1H3,(H,21,24);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyUSZTVRRUJZGQQT-NLPVPVDASA-N
MW460.39 g/mol
LogP1.15
Rot. Bonds3

About N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827703) has the molecular formula C18H20F4N6O4 and a molecular weight of 460.39 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827703
Molecular FormulaC18H20F4N6O4
Molecular Weight460.39 g/mol
Exact Mass460.15
IUPAC NameN-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN6O2.C2HF3O2/c1-22-5-4-18-14(22)15(24)21-11-9-23(12-3-2-6-25-13(11)12)16-19-7-10(17)8-20-16;3-2(4,5)1(6)7/h4-5,7-8,11-13H,2-3,6,9H2,1H3,(H,21,24);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyUSZTVRRUJZGQQT-NLPVPVDASA-N
XLogP1.15
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022517
N-[(3S,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 134689078
N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97460440
N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 124820546
1-methyl-N-[[7-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825914
N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828413
N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
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N-[(3S,3aR,7aR)-1-(oxan-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155832885
N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155834200
N-[(3R,3aR,7aR)-1-(oxan-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155834441
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CID 155848294
(1-Methylimidazol-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848333

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155827703) is N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccnc1C(=O)N[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is USZTVRRUJZGQQT-NLPVPVDASA-N. The full InChI is InChI=1S/C16H19FN6O2.C2HF3O2/c1-22-5-4-18-14(22)15(24)21-11-9-23(12-3-2-6-25-13(11)12)16-19-7-10(17)8-20-16;3-2(4,5)1(6)7/h4-5,7-8,11-13H,2-3,6,9H2,1H3,(H,21,24);(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.39 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).