N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide

C22H17ClF2N4O2 — CID 157230607

IUPACN-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
SMILESC/N=C(\N)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H17ClF2N4O2/c1-27-21(26)13-4-2-12(3-5-13)19(30)9-14-8-17(24)18(25)10-16(14)22(31)29-20-7-6-15(23)11-28-20/h2-8,10-11H,9H2,1H3,(H2,26,27)(H,28,29,31)
InChIKeyMHPNELWBRSRERB-UHFFFAOYSA-N
MW442.85 g/mol
LogP4.03
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide

N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide (PubChem CID 157230607) has the molecular formula C22H17ClF2N4O2 and a molecular weight of 442.85 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
PubChem CID157230607
Molecular FormulaC22H17ClF2N4O2
Molecular Weight442.85 g/mol
Exact Mass442.10
IUPAC NameN-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
SMILESC/N=C(\N)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H17ClF2N4O2/c1-27-21(26)13-4-2-12(3-5-13)19(30)9-14-8-17(24)18(25)10-16(14)22(31)29-20-7-6-15(23)11-28-20/h2-8,10-11H,9H2,1H3,(H2,26,27)(H,28,29,31)
InChIKeyMHPNELWBRSRERB-UHFFFAOYSA-N
XLogP4.03
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 54.03
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

Piketoprofen
CID 68801
{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)-benzamido)benzamide
CID 10137016
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10205659
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
CID 18728123
3-chloro-N-[5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]-2-pyridinyl]benzamide
CID 138544107
N-(pyridin-2-yl)biphenyl-4-carboxamide
CID 669449
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]benzoyl]amino]benzamide
CID 10075735
N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 10347471
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(dimethylamino)phenyl]benzoyl]amino]benzamide
CID 44385500
2-[[4-[2-[(1-aminoethylideneamino)methyl]phenyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 44385552
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]benzamide
CID 44385998

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide (CID 157230607) is N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide is C/N=C(\N)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
The InChIKey is MHPNELWBRSRERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O2/c1-27-21(26)13-4-2-12(3-5-13)19(30)9-14-8-17(24)18(25)10-16(14)22(31)29-20-7-6-15(23)11-28-20/h2-8,10-11H,9H2,1H3,(H2,26,27)(H,28,29,31).
What are the key properties of N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide has a molecular weight of 442.85 g/mol, XLogP of 4.03, 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)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 157230607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).