4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile

C18H16BrFN4O2 — CID 175978784

IUPAC4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile
SMILESCc1c(Br)c(-c2ccc(C#N)c(F)c2)nc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16BrFN4O2/c1-11-15(19)16(12-5-6-13(10-21)14(20)9-12)22-18(17(11)24(25)26)23-7-3-2-4-8-23/h5-6,9H,2-4,7-8H2,1H3
InChIKeyDTHMVLGJJQMCFL-UHFFFAOYSA-N
MW419.25 g/mol
LogP4.73
Rot. Bonds3

About 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile

4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile (PubChem CID 175978784) has the molecular formula C18H16BrFN4O2 and a molecular weight of 419.25 g/mol. Its IUPAC name is 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile
PubChem CID175978784
Molecular FormulaC18H16BrFN4O2
Molecular Weight419.25 g/mol
Exact Mass418.04
IUPAC Name4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile
SMILESCc1c(Br)c(-c2ccc(C#N)c(F)c2)nc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16BrFN4O2/c1-11-15(19)16(12-5-6-13(10-21)14(20)9-12)22-18(17(11)24(25)26)23-7-3-2-4-8-23/h5-6,9H,2-4,7-8H2,1H3
InChIKeyDTHMVLGJJQMCFL-UHFFFAOYSA-N
XLogP4.73
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504496
2-[4-(4-cyano-3-fluorophenyl)-6-piperidin-1-ylpyrimidin-2-yl]acetamide
CID 91595542
2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile
CID 155042041
4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
CID 129130561
4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 118142117
2-(4-aminopiperidin-1-yl)-5-(4-cyano-3-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
CID 165141523
4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile
CID 176622319
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 176754508
6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160983720
5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile
CID 75508613
2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 170121277

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile?
The IUPAC name of 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile (CID 175978784) is 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile is Cc1c(Br)c(-c2ccc(C#N)c(F)c2)nc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile?
The InChIKey is DTHMVLGJJQMCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O2/c1-11-15(19)16(12-5-6-13(10-21)14(20)9-12)22-18(17(11)24(25)26)23-7-3-2-4-8-23/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile?
4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile has a molecular weight of 419.25 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile is sourced from PubChem (CID 175978784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).