N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide

C21H20F2N4O3S — CID 171502178

IUPACN-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2ccc(N)nc2c1)C(=O)C1CC(F)(F)C1
InChIInChI=1S/C21H20F2N4O3S/c1-31(29,30)19-17(3-2-8-25-19)27(20(28)15-10-21(22,23)11-15)12-13-4-5-14-6-7-18(24)26-16(14)9-13/h2-9,15H,10-12H2,1H3,(H2,24,26)
InChIKeyBBKLLODLVBBOFM-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.19
Rot. Bonds5

About N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide

N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide (PubChem CID 171502178) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide
PubChem CID171502178
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC NameN-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2ccc(N)nc2c1)C(=O)C1CC(F)(F)C1
InChIInChI=1S/C21H20F2N4O3S/c1-31(29,30)19-17(3-2-8-25-19)27(20(28)15-10-21(22,23)11-15)12-13-4-5-14-6-7-18(24)26-16(14)9-13/h2-9,15H,10-12H2,1H3,(H2,24,26)
InChIKeyBBKLLODLVBBOFM-UHFFFAOYSA-N
XLogP3.19
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
CID 171501060
N-[(2-aminoquinolin-7-yl)methyl]-2-methoxy-N-(2-methylsulfonyl-3-pyridinyl)acetamide
CID 171502057
(2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide
CID 171501271
N-[(2-methylquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)acetamide
CID 171501797
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-2-pyrimidin-2-ylacetamide
CID 171501412
N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 171501621
N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide
CID 171501220
N-[(2-aminoquinolin-7-yl)methyl]-N-[2-(hydroxymethyl)-3-pyridinyl]acetamide
CID 171501102
N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
CID 171501529
N-[(2-aminoquinolin-7-yl)methyl]-N-(2-chloro-6-methylsulfonylphenyl)acetamide
CID 171501575
N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)oxetane-3-carboxamide
CID 171501338
N-[(2-aminoquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 171501441

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide (CID 171502178) is N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2ccc(N)nc2c1)C(=O)C1CC(F)(F)C1.
What is the InChIKey of N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide?
The InChIKey is BBKLLODLVBBOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-31(29,30)19-17(3-2-8-25-19)27(20(28)15-10-21(22,23)11-15)12-13-4-5-14-6-7-18(24)26-16(14)9-13/h2-9,15H,10-12H2,1H3,(H2,24,26).
What are the key properties of N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide?
N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminoquinolin-7-yl)methyl]-3,3-difluoro-N-(2-methylsulfonyl-3-pyridinyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 171502178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).