1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

C18H19FN4O4 — CID 87598871

IUPAC1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H19FN4O4/c19-16(25)13-8-12(9-20)17(22-6-3-11(4-7-22)18(26)27)21-14(13)10-23-5-1-2-15(23)24/h8,11H,1-7,10H2,(H,26,27)
InChIKeyRVBYDDFWKUFSML-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.49
Rot. Bonds5

About 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 87598871) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID87598871
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H19FN4O4/c19-16(25)13-8-12(9-20)17(22-6-3-11(4-7-22)18(26)27)21-14(13)10-23-5-1-2-15(23)24/h8,11H,1-7,10H2,(H,26,27)
InChIKeyRVBYDDFWKUFSML-UHFFFAOYSA-N
XLogP1.49
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-{3-Cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)pyridin-2-yl}piperidine-4-carboxylic acid
CID 68843959
1-{5-Butyryl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]pyridin-2-yl}piperidine-4-carboxylic acid
CID 68844465
6-[4-(Tert-butoxycarbonyl)piperidin-1-yl]-5-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]nicotinic acid
CID 68940126
Tert-butyl 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)pyridin-2-yl]piperidine-4-carboxylate
CID 68944605
1-{5-(Ethoxycarbonyl)-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]pyridin-2-yl}piperidine-4-carboxylic acid
CID 69169390
Tert-butyl 1-{3-chloro-5-(fluorocarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]pyridin-2-yl}piperidine-4-carboxylate
CID 86626234
tert-Butyl 1-{3-cyano-5-(fluorocarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]pyridin-2-yl}piperidine-4-carboxylate
CID 86626235
tert-Butyl 1-{3-fluoro-5-(fluorocarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]pyridin-2-yl}piperidine-4-carboxylate
CID 86626238
1-[5-Carbonofluoridoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 87610708
1-[5-Carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 87630258
1-[3-[8-(1,1,1,3,3,3-Hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
CID 155050665
1-(5-Butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68553126

Frequently Asked Questions

What is the IUPAC name of 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 87598871) is 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is N#Cc1cc(C(=O)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is RVBYDDFWKUFSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4/c19-16(25)13-8-12(9-20)17(22-6-3-11(4-7-22)18(26)27)21-14(13)10-23-5-1-2-15(23)24/h8,11H,1-7,10H2,(H,26,27).
What are the key properties of 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87598871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).