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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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).