N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide

C25H26F2IN5O4S — CID 156808938

IUPACN-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCCNS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
InChIInChI=1S/C25H26F2IN5O4S/c1-3-29-38(36,37)32-21-6-4-5-14(22(21)27)11-15-12-18(24(34)30-17-8-9-17)23(33(2)25(15)35)31-20-10-7-16(28)13-19(20)26/h4-7,10,12-13,17,29,31-32H,3,8-9,11H2,1-2H3,(H,30,34)
InChIKeyLXLMKDYNQSTBFW-UHFFFAOYSA-N
MW657.48 g/mol
LogP3.76
Rot. Bonds10

About N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide

N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 156808938) has the molecular formula C25H26F2IN5O4S and a molecular weight of 657.48 g/mol. Its IUPAC name is N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID156808938
Molecular FormulaC25H26F2IN5O4S
Molecular Weight657.48 g/mol
Exact Mass657.07
IUPAC NameN-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCCNS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
InChIInChI=1S/C25H26F2IN5O4S/c1-3-29-38(36,37)32-21-6-4-5-14(22(21)27)11-15-12-18(24(34)30-17-8-9-17)23(33(2)25(15)35)31-20-10-7-16(28)13-19(20)26/h4-7,10,12-13,17,29,31-32H,3,8-9,11H2,1-2H3,(H,30,34)
InChIKeyLXLMKDYNQSTBFW-UHFFFAOYSA-N
XLogP3.76
TPSA121.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.48
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (CID 156808938) is N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is CCNS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F.
What is the InChIKey of N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is LXLMKDYNQSTBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2IN5O4S/c1-3-29-38(36,37)32-21-6-4-5-14(22(21)27)11-15-12-18(24(34)30-17-8-9-17)23(33(2)25(15)35)31-20-10-7-16(28)13-19(20)26/h4-7,10,12-13,17,29,31-32H,3,8-9,11H2,1-2H3,(H,30,34).
What are the key properties of N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 657.48 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 156808938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).