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

C21H27FN6O3 — CID 140572175

IUPAC3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide
SMILESCC(C)CNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(N)=O)C(F)C3)cc2)n1
InChIInChI=1S/C21H27FN6O3/c1-13(2)11-24-19-8-7-18(28(30)31)21(26-19)25-14-3-5-15(6-4-14)27-10-9-16(20(23)29)17(22)12-27/h3-8,13,16-17H,9-12H2,1-2H3,(H2,23,29)(H2,24,25,26)
InChIKeyKGFXIBQNQVOAQN-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.45
Rot. Bonds8

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

3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 140572175) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide
PubChem CID140572175
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide
SMILESCC(C)CNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(N)=O)C(F)C3)cc2)n1
InChIInChI=1S/C21H27FN6O3/c1-13(2)11-24-19-8-7-18(28(30)31)21(26-19)25-14-3-5-15(6-4-14)27-10-9-16(20(23)29)17(22)12-27/h3-8,13,16-17H,9-12H2,1-2H3,(H2,23,29)(H2,24,25,26)
InChIKeyKGFXIBQNQVOAQN-UHFFFAOYSA-N
XLogP3.45
TPSA126.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.45
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'}

Analyze 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(4-methoxyphenyl)-6-N-(2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 67995867
3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide
CID 140572132
1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol
CID 67995001
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 67995077
tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate
CID 178148027
6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine
CID 140572104
N-(2-methylpropyl)-6-morpholin-4-yl-3-nitropyridin-2-amine
CID 83290506
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
1-[6-(ethylamino)-3-nitro-2-pyridinyl]pyrrolidin-3-ol
CID 80823438
N-[4-(4-methylpiperidin-1-yl)phenyl]-6-(2-methylpropylamino)pyridine-3-carboxamide
CID 109151851
2-N-(4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80760716
3-nitro-2-N-phenyl-6-N-propylpyridine-2,6-diamine
CID 80768548

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide?
The IUPAC name of 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide (CID 140572175) is 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide is CC(C)CNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(N)=O)C(F)C3)cc2)n1.
What is the InChIKey of 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide?
The InChIKey is KGFXIBQNQVOAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-13(2)11-24-19-8-7-18(28(30)31)21(26-19)25-14-3-5-15(6-4-14)27-10-9-16(20(23)29)17(22)12-27/h3-8,13,16-17H,9-12H2,1-2H3,(H2,23,29)(H2,24,25,26).
What are the key properties of 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide?
3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-[[6-(2-methylpropylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 140572175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).