formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate

C18H19FN4O7 — CID 171330001

IUPACformic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(C(=O)N[C@H]2C[C@@H](F)CN(C(=O)c3ccco3)C2)cn1.O=CO
InChIInChI=1S/C17H17FN4O5.CH2O2/c1-26-17(25)13-7-19-12(6-20-13)15(23)21-11-5-10(18)8-22(9-11)16(24)14-3-2-4-27-14;2-1-3/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23);1H,(H,2,3)/t10-,11+;/m1./s1
InChIKeySAKPYIYEOKUJQF-DHXVBOOMSA-N
MW422.37 g/mol
LogP0.54
Rot. Bonds4

About formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate

formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate (PubChem CID 171330001) has the molecular formula C18H19FN4O7 and a molecular weight of 422.37 g/mol. Its IUPAC name is formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate
PubChem CID171330001
Molecular FormulaC18H19FN4O7
Molecular Weight422.37 g/mol
Exact Mass422.12
IUPAC Nameformic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(C(=O)N[C@H]2C[C@@H](F)CN(C(=O)c3ccco3)C2)cn1.O=CO
InChIInChI=1S/C17H17FN4O5.CH2O2/c1-26-17(25)13-7-19-12(6-20-13)15(23)21-11-5-10(18)8-22(9-11)16(24)14-3-2-4-27-14;2-1-3/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23);1H,(H,2,3)/t10-,11+;/m1./s1
InChIKeySAKPYIYEOKUJQF-DHXVBOOMSA-N
XLogP0.54
TPSA151.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(furan-2-yl)methanone
CID 669413
[4-(furan-2-carbonyl)piperazin-1-yl]-[5-(3-methoxypropylamino)-2-pyridinyl]methanone
CID 109184431
N-[(1S,5S)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylpyrazine-2-carboxamide
CID 98767190
[4-[5-(cyclopropylamino)pyrazine-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109271816
N-[1-(furan-2-carbonyl)piperidin-3-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 131942294
N-[1-(furan-2-carbonyl)piperidin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 91829889
5-cyclopropyl-N-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 95221445
methyl 2-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 18103775
N-cyclopropyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109295782
N-[1-(furan-2-carbonyl)piperidin-3-yl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 74247026
furan-2-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185227

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate?
The IUPAC name of formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate (CID 171330001) is formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate.
What is the SMILES notation for formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate?
The canonical SMILES for formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate is COC(=O)c1cnc(C(=O)N[C@H]2C[C@@H](F)CN(C(=O)c3ccco3)C2)cn1.O=CO.
What is the InChIKey of formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate?
The InChIKey is SAKPYIYEOKUJQF-DHXVBOOMSA-N. The full InChI is InChI=1S/C17H17FN4O5.CH2O2/c1-26-17(25)13-7-19-12(6-20-13)15(23)21-11-5-10(18)8-22(9-11)16(24)14-3-2-4-27-14;2-1-3/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23);1H,(H,2,3)/t10-,11+;/m1./s1.
What are the key properties of formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate?
formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate has a molecular weight of 422.37 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 5-[[(3S,5R)-5-fluoro-1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl]pyrazine-2-carboxylate is sourced from PubChem (CID 171330001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).