4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide

C21H17ClFN5O3 — CID 18727587

IUPAC4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H17ClFN5O3/c1-31-13-4-6-17(15(9-13)21(30)28-18-7-3-12(22)10-26-18)27-20(29)14-5-2-11(19(24)25)8-16(14)23/h2-10H,1H3,(H3,24,25)(H,27,29)(H,26,28,30)
InChIKeyITYYYRDELOWBQJ-UHFFFAOYSA-N
MW441.85 g/mol
LogP3.67
Rot. Bonds6

About 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide

4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide (PubChem CID 18727587) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide
PubChem CID18727587
Molecular FormulaC21H17ClFN5O3
Molecular Weight441.85 g/mol
Exact Mass441.10
IUPAC Name4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H17ClFN5O3/c1-31-13-4-6-17(15(9-13)21(30)28-18-7-3-12(22)10-26-18)27-20(29)14-5-2-11(19(24)25)8-16(14)23/h2-10H,1H3,(H3,24,25)(H,27,29)(H,26,28,30)
InChIKeyITYYYRDELOWBQJ-UHFFFAOYSA-N
XLogP3.67
TPSA130.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

Betrixaban
CID 10275777
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 10142203
5-chloro-N-(5-chloropyridin-2-yl)-3-methoxy-2-(4-(2-oxopiperidin-1-yl)benzamido)benzamide
CID 10185995
N-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10298858
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-3-ethoxybenzamide
CID 18727844
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-3-methoxybenzamide
CID 18727846
Nicotinamide, N-benzyl-2-(p-methoxyanilino)-
CID 1440879
3-(2,6-Dichlorophenyl)-7-[(4-methoxyphenyl)amino]-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328715
1-(2-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenylcarbamoyl)-5-(N,N-dimethylcarbamimidoyl)phenyl)piperidine-4-carboxylic acid
CID 44419113
N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449312
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)benzoyl]amino]-3-methoxybenzamide
CID 44449697
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-6-(2-oxo-1-pyridinyl)pyridine-3-carboxamide
CID 44449700

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide?
The IUPAC name of 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide (CID 18727587) is 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide?
The canonical SMILES for 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide?
The InChIKey is ITYYYRDELOWBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c1-31-13-4-6-17(15(9-13)21(30)28-18-7-3-12(22)10-26-18)27-20(29)14-5-2-11(19(24)25)8-16(14)23/h2-10H,1H3,(H3,24,25)(H,27,29)(H,26,28,30).
What are the key properties of 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide?
4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide has a molecular weight of 441.85 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18727587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).