N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

C24H19ClFN5O2 — CID 10115724

IUPACN-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H19ClFN5O2/c1-4-14-5-10-21(28-13-14)30-24(33)18-12-16(25)7-9-20(18)29-23(32)17-8-6-15(11-19(17)26)22(27)31(2)3/h1,5-13,27H,2-3H3,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyNBOYNZMWKWEPKM-QYQHSDTDSA-N
MW463.90 g/mol
LogP4.25
Rot. Bonds5

About N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (PubChem CID 10115724) has the molecular formula C24H19ClFN5O2 and a molecular weight of 463.90 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
PubChem CID10115724
Molecular FormulaC24H19ClFN5O2
Molecular Weight463.90 g/mol
Exact Mass463.12
IUPAC NameN-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H19ClFN5O2/c1-4-14-5-10-21(28-13-14)30-24(33)18-12-16(25)7-9-20(18)29-23(32)17-8-6-15(11-19(17)26)22(27)31(2)3/h1,5-13,27H,2-3H3,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyNBOYNZMWKWEPKM-QYQHSDTDSA-N
XLogP4.25
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
CID 10140051
N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide
CID 18728047
4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 142175200
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10206282
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 90920317
5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
CID 142175077
acetylene;2-benzamido-5-chloro-N-(5-ethynyl-2-pyridinyl)benzamide
CID 142175051
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728123
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane
CID 142083292
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide
CID 10230352
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The IUPAC name of N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (CID 10115724) is N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.
What is the SMILES notation for N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The canonical SMILES for N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The InChIKey is NBOYNZMWKWEPKM-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c1-4-14-5-10-21(28-13-14)30-24(33)18-12-16(25)7-9-20(18)29-23(32)17-8-6-15(11-19(17)26)22(27)31(2)3/h1,5-13,27H,2-3H3,(H,29,32)(H,28,30,33)/b27-22-.
What are the key properties of N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide has a molecular weight of 463.90 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is sourced from PubChem (CID 10115724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).