N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide

C22H16ClFN4O3S — CID 171501467

IUPACN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1cccnc1
InChIInChI=1S/C22H16ClFN4O3S/c1-32(30,31)21-19(5-3-9-26-21)28(22(29)16-4-2-8-25-12-16)13-14-6-7-15-11-17(24)20(23)27-18(15)10-14/h2-12H,13H2,1H3
InChIKeyZXQLLYAGNUSTIX-UHFFFAOYSA-N
MW470.91 g/mol
LogP4.07
Rot. Bonds5

About N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide

N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 171501467) has the molecular formula C22H16ClFN4O3S and a molecular weight of 470.91 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
PubChem CID171501467
Molecular FormulaC22H16ClFN4O3S
Molecular Weight470.91 g/mol
Exact Mass470.06
IUPAC NameN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1cccnc1
InChIInChI=1S/C22H16ClFN4O3S/c1-32(30,31)21-19(5-3-9-26-21)28(22(29)16-4-2-8-25-12-16)13-14-6-7-15-11-17(24)20(23)27-18(15)10-14/h2-12H,13H2,1H3
InChIKeyZXQLLYAGNUSTIX-UHFFFAOYSA-N
XLogP4.07
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide (CID 171501467) is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1cccnc1.
What is the InChIKey of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is ZXQLLYAGNUSTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O3S/c1-32(30,31)21-19(5-3-9-26-21)28(22(29)16-4-2-8-25-12-16)13-14-6-7-15-11-17(24)20(23)27-18(15)10-14/h2-12H,13H2,1H3.
What are the key properties of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide?
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 470.91 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).