N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide

C24H22ClFN4O2 — CID 59585480

IUPACN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H22ClFN4O2/c1-14-4-5-15(19(10-14)24(32)29-22-9-7-17(25)13-28-22)12-21(31)18-8-6-16(11-20(18)26)23(27)30(2)3/h4-11,13,27H,12H2,1-3H3,(H,28,29,32)/b27-23-
InChIKeyJEZAZCDXQRLYKC-VYIQYICTSA-N
MW452.92 g/mol
LogP4.75
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide

N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide (PubChem CID 59585480) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide
PubChem CID59585480
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H22ClFN4O2/c1-14-4-5-15(19(10-14)24(32)29-22-9-7-17(25)13-28-22)12-21(31)18-8-6-16(11-20(18)26)23(27)30(2)3/h4-11,13,27H,12H2,1-3H3,(H,28,29,32)/b27-23-
InChIKeyJEZAZCDXQRLYKC-VYIQYICTSA-N
XLogP4.75
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 138544107
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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide (CID 59585480) is N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide?
The InChIKey is JEZAZCDXQRLYKC-VYIQYICTSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-14-4-5-15(19(10-14)24(32)29-22-9-7-17(25)13-28-22)12-21(31)18-8-6-16(11-20(18)26)23(27)30(2)3/h4-11,13,27H,12H2,1-3H3,(H,28,29,32)/b27-23-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide has a molecular weight of 452.92 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide is sourced from PubChem (CID 59585480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).