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

C18H21FN6O3 — CID 140572132

IUPAC3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCCC(F)(C(N)=O)C3)cc2)n1
InChIInChI=1S/C18H21FN6O3/c1-21-15-8-7-14(25(27)28)16(23-15)22-12-3-5-13(6-4-12)24-10-2-9-18(19,11-24)17(20)26/h3-8H,2,9-11H2,1H3,(H2,20,26)(H2,21,22,23)
InChIKeyQBTHHFRQCYWXJE-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.57
Rot. Bonds6

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

3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide (PubChem CID 140572132) has the molecular formula C18H21FN6O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide
PubChem CID140572132
Molecular FormulaC18H21FN6O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Name3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCCC(F)(C(N)=O)C3)cc2)n1
InChIInChI=1S/C18H21FN6O3/c1-21-15-8-7-14(25(27)28)16(23-15)22-12-3-5-13(6-4-12)24-10-2-9-18(19,11-24)17(20)26/h3-8H,2,9-11H2,1H3,(H2,20,26)(H2,21,22,23)
InChIKeyQBTHHFRQCYWXJE-UHFFFAOYSA-N
XLogP2.57
TPSA126.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.57
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 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide?
The IUPAC name of 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide (CID 140572132) is 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide?
The canonical SMILES for 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide is CNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCCC(F)(C(N)=O)C3)cc2)n1.
What is the InChIKey of 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide?
The InChIKey is QBTHHFRQCYWXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3/c1-21-15-8-7-14(25(27)28)16(23-15)22-12-3-5-13(6-4-12)24-10-2-9-18(19,11-24)17(20)26/h3-8H,2,9-11H2,1H3,(H2,20,26)(H2,21,22,23).
What are the key properties of 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide?
3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide has a molecular weight of 388.40 g/mol, XLogP of 2.57, 6 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-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 140572132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).