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

C23H22F2IN5O4S — CID 156808786

IUPAC5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(N)=O)cc(Cc2cccc(NS(=O)(=O)NC3CC3)c2F)c1=O
InChIInChI=1S/C23H22F2IN5O4S/c1-31-22(28-18-8-5-14(26)11-17(18)24)16(21(27)32)10-13(23(31)33)9-12-3-2-4-19(20(12)25)30-36(34,35)29-15-6-7-15/h2-5,8,10-11,15,28-30H,6-7,9H2,1H3,(H2,27,32)
InChIKeyKDVBIOIYBMCFJP-UHFFFAOYSA-N
MW629.43 g/mol
LogP3.11
Rot. Bonds9

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

5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 156808786) has the molecular formula C23H22F2IN5O4S and a molecular weight of 629.43 g/mol. Its IUPAC name is 5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID156808786
Molecular FormulaC23H22F2IN5O4S
Molecular Weight629.43 g/mol
Exact Mass629.04
IUPAC Name5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(N)=O)cc(Cc2cccc(NS(=O)(=O)NC3CC3)c2F)c1=O
InChIInChI=1S/C23H22F2IN5O4S/c1-31-22(28-18-8-5-14(26)11-17(18)24)16(21(27)32)10-13(23(31)33)9-12-3-2-4-19(20(12)25)30-36(34,35)29-15-6-7-15/h2-5,8,10-11,15,28-30H,6-7,9H2,1H3,(H2,27,32)
InChIKeyKDVBIOIYBMCFJP-UHFFFAOYSA-N
XLogP3.11
TPSA135.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.43
LogP ≤ 53.11
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 5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (CID 156808786) is 5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(N)=O)cc(Cc2cccc(NS(=O)(=O)NC3CC3)c2F)c1=O.
What is the InChIKey of 5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is KDVBIOIYBMCFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2IN5O4S/c1-31-22(28-18-8-5-14(26)11-17(18)24)16(21(27)32)10-13(23(31)33)9-12-3-2-4-19(20(12)25)30-36(34,35)29-15-6-7-15/h2-5,8,10-11,15,28-30H,6-7,9H2,1H3,(H2,27,32).
What are the key properties of 5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 629.43 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 156808786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).