N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide

C20H14ClFN4O — CID 130288151

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
SMILESCc1ccc([C@H](NC(=O)c2ccc(C#N)c(F)c2)c2ccc(Cl)cn2)nc1
InChIInChI=1S/C20H14ClFN4O/c1-12-2-6-17(24-10-12)19(18-7-5-15(21)11-25-18)26-20(27)13-3-4-14(9-23)16(22)8-13/h2-8,10-11,19H,1H3,(H,26,27)/t19-/m0/s1
InChIKeyJUGPHDUSNOCDHD-IBGZPJMESA-N
MW380.81 g/mol
LogP3.97
Rot. Bonds4

About N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide

N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide (PubChem CID 130288151) has the molecular formula C20H14ClFN4O and a molecular weight of 380.81 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
PubChem CID130288151
Molecular FormulaC20H14ClFN4O
Molecular Weight380.81 g/mol
Exact Mass380.08
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
SMILESCc1ccc([C@H](NC(=O)c2ccc(C#N)c(F)c2)c2ccc(Cl)cn2)nc1
InChIInChI=1S/C20H14ClFN4O/c1-12-2-6-17(24-10-12)19(18-7-5-15(21)11-25-18)26-20(27)13-3-4-14(9-23)16(22)8-13/h2-8,10-11,19H,1H3,(H,26,27)/t19-/m0/s1
InChIKeyJUGPHDUSNOCDHD-IBGZPJMESA-N
XLogP3.97
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288340
3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
CID 130288359
N-[(2R)-2-(5-chloro-2-pyridinyl)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-cyano-3-fluorobenzamide
CID 145056285
N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 130288434
N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264422
N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288163
N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide
CID 121264758
1-N-[(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 145056400
3-chloro-N-[(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-fluorobenzamide
CID 145056345
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264206
N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130293885
N-[(4-chlorophenyl)-(4-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide;N-[(4-chlorophenyl)-(4-methyl-2-pyridinyl)methyl]-4-cyano-3-methylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide
CID 162164311

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide (CID 130288151) is N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide is Cc1ccc([C@H](NC(=O)c2ccc(C#N)c(F)c2)c2ccc(Cl)cn2)nc1.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is JUGPHDUSNOCDHD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H14ClFN4O/c1-12-2-6-17(24-10-12)19(18-7-5-15(21)11-25-18)26-20(27)13-3-4-14(9-23)16(22)8-13/h2-8,10-11,19H,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 380.81 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 130288151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).