1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid

C18H20FN5O4 — CID 67996856

IUPAC1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C18H20FN5O4/c1-20-16-5-4-15(24(27)28)17(22-16)21-12-2-3-14(13(19)10-12)23-8-6-11(7-9-23)18(25)26/h2-5,10-11H,6-9H2,1H3,(H,25,26)(H2,20,21,22)
InChIKeyDZKFVMBWLHHQOK-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.22
Rot. Bonds6

About 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid

1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid (PubChem CID 67996856) has the molecular formula C18H20FN5O4 and a molecular weight of 389.39 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid
PubChem CID67996856
Molecular FormulaC18H20FN5O4
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Name1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C18H20FN5O4/c1-20-16-5-4-15(24(27)28)17(22-16)21-12-2-3-14(13(19)10-12)23-8-6-11(7-9-23)18(25)26/h2-5,10-11H,6-9H2,1H3,(H,25,26)(H2,20,21,22)
InChIKeyDZKFVMBWLHHQOK-UHFFFAOYSA-N
XLogP3.22
TPSA120.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-({6-[(4-Hydroxy-4-oxobutyl)amino]-3-nitro-2-pyridinyl}amino)butanoic acid
CID 3816448
1-(4-((4-Fluorophenyl)amino)-6-methyl-5-nitropyrimidin-2-yl)piperidine-4-carboxamide
CID 45503319
1-[6-(2-Fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22527772
1-[6-(4-Fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22533368
1-[5-Nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538583
Ethyl 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494129
Ethyl 1-{6-[(4-fluorophenyl)amino]-5-nitropyrimidin-4-yl}piperidine-4-carboxylate
CID 23494162
1-(6-Fluoro-3-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 57960139
Ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216350
ethyl 1-[6-(3-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216380
ethyl 1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216451
Ethyl 1-[6-(3-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216510

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid (CID 67996856) is 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid is CNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is DZKFVMBWLHHQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4/c1-20-16-5-4-15(24(27)28)17(22-16)21-12-2-3-14(13(19)10-12)23-8-6-11(7-9-23)18(25)26/h2-5,10-11H,6-9H2,1H3,(H,25,26)(H2,20,21,22).
What are the key properties of 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 389.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67996856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).