N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide

C23H19ClF2N4O2 — CID 157230608

IUPACN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H19ClF2N4O2/c1-30(2)22(27)14-5-3-13(4-6-14)20(31)10-15-9-18(25)19(26)11-17(15)23(32)29-21-8-7-16(24)12-28-21/h3-9,11-12,27H,10H2,1-2H3,(H,28,29,32)/b27-22-
InChIKeyZQHGXCVNOZEBLU-QYQHSDTDSA-N
MW456.88 g/mol
LogP4.58
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide

N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide (PubChem CID 157230608) has the molecular formula C23H19ClF2N4O2 and a molecular weight of 456.88 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide
PubChem CID157230608
Molecular FormulaC23H19ClF2N4O2
Molecular Weight456.88 g/mol
Exact Mass456.12
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H19ClF2N4O2/c1-30(2)22(27)14-5-3-13(4-6-14)20(31)10-15-9-18(25)19(26)11-17(15)23(32)29-21-8-7-16(24)12-28-21/h3-9,11-12,27H,10H2,1-2H3,(H,28,29,32)/b27-22-
InChIKeyZQHGXCVNOZEBLU-QYQHSDTDSA-N
XLogP4.58
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.58
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

N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
{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
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)benzamide
CID 10297977
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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide (CID 157230608) is N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide is [H]/N=C(/c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide?
The InChIKey is ZQHGXCVNOZEBLU-QYQHSDTDSA-N. The full InChI is InChI=1S/C23H19ClF2N4O2/c1-30(2)22(27)14-5-3-13(4-6-14)20(31)10-15-9-18(25)19(26)11-17(15)23(32)29-21-8-7-16(24)12-28-21/h3-9,11-12,27H,10H2,1-2H3,(H,28,29,32)/b27-22-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide?
N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-4,5-difluorobenzamide has a molecular weight of 456.88 g/mol, XLogP of 4.58, 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)phenyl]-2-oxoethyl]-4,5-difluorobenzamide is sourced from PubChem (CID 157230608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).