N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide

C24H21ClF2N4O4S — CID 71207916

IUPACN-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
SMILESCCCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(F)c(NC(=O)c2ccnc(C#N)c2F)c1Cl
InChIInChI=1S/C24H21ClF2N4O4S/c1-3-12-36(33,34)31(14-15-4-6-16(35-2)7-5-15)20-9-8-18(26)23(21(20)25)30-24(32)17-10-11-29-19(13-28)22(17)27/h4-11H,3,12,14H2,1-2H3,(H,30,32)
InChIKeyGSWUGJQQIILOHE-UHFFFAOYSA-N
MW534.97 g/mol
LogP4.89
Rot. Bonds9

About N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide

N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide (PubChem CID 71207916) has the molecular formula C24H21ClF2N4O4S and a molecular weight of 534.97 g/mol. Its IUPAC name is N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
PubChem CID71207916
Molecular FormulaC24H21ClF2N4O4S
Molecular Weight534.97 g/mol
Exact Mass534.09
IUPAC NameN-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
SMILESCCCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(F)c(NC(=O)c2ccnc(C#N)c2F)c1Cl
InChIInChI=1S/C24H21ClF2N4O4S/c1-3-12-36(33,34)31(14-15-4-6-16(35-2)7-5-15)20-9-8-18(26)23(21(20)25)30-24(32)17-10-11-29-19(13-28)22(17)27/h4-11H,3,12,14H2,1-2H3,(H,30,32)
InChIKeyGSWUGJQQIILOHE-UHFFFAOYSA-N
XLogP4.89
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide (CID 71207916) is N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide is CCCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(F)c(NC(=O)c2ccnc(C#N)c2F)c1Cl.
What is the InChIKey of N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide?
The InChIKey is GSWUGJQQIILOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4S/c1-3-12-36(33,34)31(14-15-4-6-16(35-2)7-5-15)20-9-8-18(26)23(21(20)25)30-24(32)17-10-11-29-19(13-28)22(17)27/h4-11H,3,12,14H2,1-2H3,(H,30,32).
What are the key properties of N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide?
N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide has a molecular weight of 534.97 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 71207916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).