N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide

C22H17ClFN5O3S — CID 171501412

IUPACN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)Cc1ncccn1
InChIInChI=1S/C22H17ClFN5O3S/c1-33(31,32)22-18(4-2-7-27-22)29(20(30)12-19-25-8-3-9-26-19)13-14-5-6-15-11-16(24)21(23)28-17(15)10-14/h2-11H,12-13H2,1H3
InChIKeyXUVKWBQFUITBGV-UHFFFAOYSA-N
MW485.93 g/mol
LogP3.39
Rot. Bonds6

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

N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide (PubChem CID 171501412) has the molecular formula C22H17ClFN5O3S and a molecular weight of 485.93 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide
PubChem CID171501412
Molecular FormulaC22H17ClFN5O3S
Molecular Weight485.93 g/mol
Exact Mass485.07
IUPAC NameN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)Cc1ncccn1
InChIInChI=1S/C22H17ClFN5O3S/c1-33(31,32)22-18(4-2-7-27-22)29(20(30)12-19-25-8-3-9-26-19)13-14-5-6-15-11-16(24)21(23)28-17(15)10-14/h2-11H,12-13H2,1H3
InChIKeyXUVKWBQFUITBGV-UHFFFAOYSA-N
XLogP3.39
TPSA106.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2-pyrimidin-2-ylacetamide?
The IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide (CID 171501412) is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide.
What is the SMILES notation for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide?
The canonical SMILES for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)Cc1ncccn1.
What is the InChIKey of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide?
The InChIKey is XUVKWBQFUITBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O3S/c1-33(31,32)22-18(4-2-7-27-22)29(20(30)12-19-25-8-3-9-26-19)13-14-5-6-15-11-16(24)21(23)28-17(15)10-14/h2-11H,12-13H2,1H3.
What are the key properties of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide?
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide has a molecular weight of 485.93 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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)-2-pyrimidin-2-ylacetamide is sourced from PubChem (CID 171501412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).