N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide

C23H18ClFN4O3S — CID 171502168

IUPACN-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N(Cc2ccc3ccc(Cl)nc3c2)c2ccc(F)cc2S(C)(=O)=O)cn1
InChIInChI=1S/C23H18ClFN4O3S/c1-14-26-11-17(12-27-14)23(30)29(20-7-6-18(25)10-21(20)33(2,31)32)13-15-3-4-16-5-8-22(24)28-19(16)9-15/h3-12H,13H2,1-2H3
InChIKeySGOHSQZUNAINGW-UHFFFAOYSA-N
MW484.94 g/mol
LogP4.38
Rot. Bonds5

About N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide

N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide (PubChem CID 171502168) has the molecular formula C23H18ClFN4O3S and a molecular weight of 484.94 g/mol. Its IUPAC name is N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide
PubChem CID171502168
Molecular FormulaC23H18ClFN4O3S
Molecular Weight484.94 g/mol
Exact Mass484.08
IUPAC NameN-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N(Cc2ccc3ccc(Cl)nc3c2)c2ccc(F)cc2S(C)(=O)=O)cn1
InChIInChI=1S/C23H18ClFN4O3S/c1-14-26-11-17(12-27-14)23(30)29(20-7-6-18(25)10-21(20)33(2,31)32)13-15-3-4-16-5-8-22(24)28-19(16)9-15/h3-12H,13H2,1-2H3
InChIKeySGOHSQZUNAINGW-UHFFFAOYSA-N
XLogP4.38
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.38
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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Related Compounds

N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-2-carboxamide
CID 171501824
N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-4,6-dimethylpyridine-3-carboxamide
CID 171501728
N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 172605405
N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methyl-6-methylsulfonylphenyl)acetamide
CID 171502111
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide
CID 171502044
N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)oxetane-3-carboxamide
CID 171501338
N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 172605598
N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
CID 172605483
N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 171501305
N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 171501151
N-[(4-bromo-1-methylpyrazolo[4,5-c]quinolin-7-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
CID 172605366
N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
CID 171501060

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide (CID 171502168) is N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide is Cc1ncc(C(=O)N(Cc2ccc3ccc(Cl)nc3c2)c2ccc(F)cc2S(C)(=O)=O)cn1.
What is the InChIKey of N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide?
The InChIKey is SGOHSQZUNAINGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3S/c1-14-26-11-17(12-27-14)23(30)29(20-7-6-18(25)10-21(20)33(2,31)32)13-15-3-4-16-5-8-22(24)28-19(16)9-15/h3-12H,13H2,1-2H3.
What are the key properties of N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide?
N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide has a molecular weight of 484.94 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 171502168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).