N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide

C28H23ClN5O4+ — CID 143407219

IUPACN-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)C3(N)CCC3)c2)cc(-c2ccc(Cl)cc2O)[nH+]c1NC(=O)c1ccco1
InChIInChI=1S/C28H22ClN5O4/c29-17-7-8-19(23(35)13-17)22-14-20(21(15-30)25(33-22)34-26(36)24-6-2-11-38-24)16-4-1-5-18(12-16)32-27(37)28(31)9-3-10-28/h1-2,4-8,11-14,35H,3,9-10,31H2,(H,32,37)(H,33,34,36)/p+1
InChIKeyWFQYYVMJGIGNKD-UHFFFAOYSA-O
MW528.98 g/mol
LogP4.73
Rot. Bonds6

About N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide

N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide (PubChem CID 143407219) has the molecular formula C28H23ClN5O4+ and a molecular weight of 528.98 g/mol. Its IUPAC name is N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide
PubChem CID143407219
Molecular FormulaC28H23ClN5O4+
Molecular Weight528.98 g/mol
Exact Mass528.14
IUPAC NameN-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)C3(N)CCC3)c2)cc(-c2ccc(Cl)cc2O)[nH+]c1NC(=O)c1ccco1
InChIInChI=1S/C28H22ClN5O4/c29-17-7-8-19(23(35)13-17)22-14-20(21(15-30)25(33-22)34-26(36)24-6-2-11-38-24)16-4-1-5-18(12-16)32-27(37)28(31)9-3-10-28/h1-2,4-8,11-14,35H,3,9-10,31H2,(H,32,37)(H,33,34,36)/p+1
InChIKeyWFQYYVMJGIGNKD-UHFFFAOYSA-O
XLogP4.73
TPSA155.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide (CID 143407219) is N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide is N#Cc1c(-c2cccc(NC(=O)C3(N)CCC3)c2)cc(-c2ccc(Cl)cc2O)[nH+]c1NC(=O)c1ccco1.
What is the InChIKey of N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide?
The InChIKey is WFQYYVMJGIGNKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22ClN5O4/c29-17-7-8-19(23(35)13-17)22-14-20(21(15-30)25(33-22)34-26(36)24-6-2-11-38-24)16-4-1-5-18(12-16)32-27(37)28(31)9-3-10-28/h1-2,4-8,11-14,35H,3,9-10,31H2,(H,32,37)(H,33,34,36)/p+1.
What are the key properties of N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide?
N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide has a molecular weight of 528.98 g/mol, XLogP of 4.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide is sourced from PubChem (CID 143407219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).