N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

C26H26ClFN6O3S — CID 11226714

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C26H26ClFN6O3S/c1-33(2)23(35)14-38-17-7-9-21(19(12-17)26(37)32-22-10-6-16(27)13-30-22)31-25(36)18-8-5-15(11-20(18)28)24(29)34(3)4/h5-13,29H,14H2,1-4H3,(H,31,36)(H,30,32,37)/b29-24-
InChIKeyBQERBZSULJGCSN-OLFWJLLRSA-N
MW557.05 g/mol
LogP4.45
Rot. Bonds8

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (PubChem CID 11226714) has the molecular formula C26H26ClFN6O3S and a molecular weight of 557.05 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
PubChem CID11226714
Molecular FormulaC26H26ClFN6O3S
Molecular Weight557.05 g/mol
Exact Mass556.15
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C26H26ClFN6O3S/c1-33(2)23(35)14-38-17-7-9-21(19(12-17)26(37)32-22-10-6-16(27)13-30-22)31-25(36)18-8-5-15(11-20(18)28)24(29)34(3)4/h5-13,29H,14H2,1-4H3,(H,31,36)(H,30,32,37)/b29-24-
InChIKeyBQERBZSULJGCSN-OLFWJLLRSA-N
XLogP4.45
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.05
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
{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-pyridin-2-yl)-2-(4-{[methyl-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-amino]-methyl}-benzoylamino)-benzamide
CID 18727836
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
CID 18728123
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[(N,N'-dimethylcarbamimidoyl)-methylamino]methyl]benzoyl]amino]benzamide
CID 44385842
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]benzamide
CID 44385998

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (CID 11226714) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The InChIKey is BQERBZSULJGCSN-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H26ClFN6O3S/c1-33(2)23(35)14-38-17-7-9-21(19(12-17)26(37)32-22-10-6-16(27)13-30-22)31-25(36)18-8-5-15(11-20(18)28)24(29)34(3)4/h5-13,29H,14H2,1-4H3,(H,31,36)(H,30,32,37)/b29-24-.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide has a molecular weight of 557.05 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is sourced from PubChem (CID 11226714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).