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

C21H26FN5O4 — CID 67996666

IUPAC1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid
SMILESCC(C)CNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H26FN5O4/c1-13(2)12-23-19-6-5-18(27(30)31)20(25-19)24-15-3-4-17(16(22)11-15)26-9-7-14(8-10-26)21(28)29/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,28,29)(H2,23,24,25)
InChIKeyDZBJMURFZMPYJU-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.24
Rot. Bonds8

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

1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid (PubChem CID 67996666) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid
PubChem CID67996666
Molecular FormulaC21H26FN5O4
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid
SMILESCC(C)CNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H26FN5O4/c1-13(2)12-23-19-6-5-18(27(30)31)20(25-19)24-15-3-4-17(16(22)11-15)26-9-7-14(8-10-26)21(28)29/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,28,29)(H2,23,24,25)
InChIKeyDZBJMURFZMPYJU-UHFFFAOYSA-N
XLogP4.24
TPSA120.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid (CID 67996666) is 1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid is CC(C)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-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is DZBJMURFZMPYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-13(2)12-23-19-6-5-18(27(30)31)20(25-19)24-15-3-4-17(16(22)11-15)26-9-7-14(8-10-26)21(28)29/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,28,29)(H2,23,24,25).
What are the key properties of 1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
1-[2-fluoro-4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 4.24, 8 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-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67996666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).