2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide

C21H17ClFN5O2 — CID 18727588

IUPAC2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H17ClFN5O2/c1-11-2-6-17(15(8-11)21(30)28-18-7-4-13(22)10-26-18)27-20(29)14-5-3-12(19(24)25)9-16(14)23/h2-10H,1H3,(H3,24,25)(H,27,29)(H,26,28,30)
InChIKeyIPRCOKKHZOGTBC-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.97
Rot. Bonds5

About 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide

2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide (PubChem CID 18727588) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide
PubChem CID18727588
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H17ClFN5O2/c1-11-2-6-17(15(8-11)21(30)28-18-7-4-13(22)10-26-18)27-20(29)14-5-3-12(19(24)25)9-16(14)23/h2-10H,1H3,(H3,24,25)(H,27,29)(H,26,28,30)
InChIKeyIPRCOKKHZOGTBC-UHFFFAOYSA-N
XLogP3.97
TPSA120.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide 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

N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
Bisanilinopyrimidine, 6p
CID 70702144
Bisanilinopyrimidine, 9m
CID 70702160
13-[2-(4-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470756
2-[5-Chloro-2-(1-ethyl-5,5-dimethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
CID 50942314
{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide
CID 10114497
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)-benzamido)benzamide
CID 10137016
5-chloro-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-N-(5-ethynylpyridin-2-yl)benzamide
CID 10203976
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
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11503981

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide?
The IUPAC name of 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide (CID 18727588) is 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide.
What is the SMILES notation for 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide?
The canonical SMILES for 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide?
The InChIKey is IPRCOKKHZOGTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-11-2-6-17(15(8-11)21(30)28-18-7-4-13(22)10-26-18)27-20(29)14-5-3-12(19(24)25)9-16(14)23/h2-10H,1H3,(H3,24,25)(H,27,29)(H,26,28,30).
What are the key properties of 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide?
2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide has a molecular weight of 425.85 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide is sourced from PubChem (CID 18727588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).