N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane

C27H30ClF2N5O2 — CID 142083292

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane
SMILESCC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(CC)CCC
InChIInChI=1S/C25H24ClF2N5O2.C2H6/c1-3-11-33(4-2)23(29)15-5-8-18(20(28)12-15)24(34)31-21-9-7-17(27)13-19(21)25(35)32-22-10-6-16(26)14-30-22;1-2/h5-10,12-14,29H,3-4,11H2,1-2H3,(H,31,34)(H,30,32,35);1-2H3/b29-23-;
InChIKeyWERWTHJZNANOMB-MBANDDHJSA-N
MW530.02 g/mol
LogP6.60
Rot. Bonds8

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane (PubChem CID 142083292) has the molecular formula C27H30ClF2N5O2 and a molecular weight of 530.02 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane
PubChem CID142083292
Molecular FormulaC27H30ClF2N5O2
Molecular Weight530.02 g/mol
Exact Mass529.21
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane
SMILESCC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(CC)CCC
InChIInChI=1S/C25H24ClF2N5O2.C2H6/c1-3-11-33(4-2)23(29)15-5-8-18(20(28)12-15)24(34)31-21-9-7-17(27)13-19(21)25(35)32-22-10-6-16(26)14-30-22;1-2/h5-10,12-14,29H,3-4,11H2,1-2H3,(H,31,34)(H,30,32,35);1-2H3/b29-23-;
InChIKeyWERWTHJZNANOMB-MBANDDHJSA-N
XLogP6.60
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 56.60
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'}

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Related Compounds

4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide
CID 142083357
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10115724
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
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
N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide
CID 18728047
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide
CID 21072666
2-[[4-[N-(2-aminoethyl)-N-butylcarbamimidoyl]benzoyl]amino]-N-(5-chloro-2-pyridinyl)benzamide
CID 59639397
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728123
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide
CID 18727995
N-(5-chloro-2-pyridinyl)-4-fluoro-2-methylbenzamide
CID 112702466

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane (CID 142083292) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane is CC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(CC)CCC.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane?
The InChIKey is WERWTHJZNANOMB-MBANDDHJSA-N. The full InChI is InChI=1S/C25H24ClF2N5O2.C2H6/c1-3-11-33(4-2)23(29)15-5-8-18(20(28)12-15)24(34)31-21-9-7-17(27)13-19(21)25(35)32-22-10-6-16(26)14-30-22;1-2/h5-10,12-14,29H,3-4,11H2,1-2H3,(H,31,34)(H,30,32,35);1-2H3/b29-23-;.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane has a molecular weight of 530.02 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane is sourced from PubChem (CID 142083292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).