2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid

C43H28F4N7O3+ — CID 170013350

IUPAC2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc[n+](-c3cc(Nc4ccnc5ccc(F)cc45)c(F)c(C(=O)Nc4cccc(Nc5ccncc5)c4)c3)c3ccc(F)cc23)c1F
InChIInChI=1S/C43H27F4N7O3/c44-24-7-9-34-31(19-24)35(13-17-49-34)53-38-23-29(22-33(41(38)47)42(55)51-28-4-1-3-27(21-28)50-26-11-15-48-16-12-26)54-18-14-36(32-20-25(45)8-10-39(32)54)52-37-6-2-5-30(40(37)46)43(56)57/h1-23H,(H4,48,49,50,51,53,55,56,57)/p+1
InChIKeyNSFLHROLQNQGIE-UHFFFAOYSA-O
MW766.74 g/mol
LogP9.80
Rot. Bonds10

About 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid

2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid (PubChem CID 170013350) has the molecular formula C43H28F4N7O3+ and a molecular weight of 766.74 g/mol. Its IUPAC name is 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid
PubChem CID170013350
Molecular FormulaC43H28F4N7O3+
Molecular Weight766.74 g/mol
Exact Mass766.22
IUPAC Name2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc[n+](-c3cc(Nc4ccnc5ccc(F)cc45)c(F)c(C(=O)Nc4cccc(Nc5ccncc5)c4)c3)c3ccc(F)cc23)c1F
InChIInChI=1S/C43H27F4N7O3/c44-24-7-9-34-31(19-24)35(13-17-49-34)53-38-23-29(22-33(41(38)47)42(55)51-28-4-1-3-27(21-28)50-26-11-15-48-16-12-26)54-18-14-36(32-20-25(45)8-10-39(32)54)52-37-6-2-5-30(40(37)46)43(56)57/h1-23H,(H4,48,49,50,51,53,55,56,57)/p+1
InChIKeyNSFLHROLQNQGIE-UHFFFAOYSA-O
XLogP9.80
TPSA132.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.74
LogP ≤ 59.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid?
The IUPAC name of 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid (CID 170013350) is 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2cc[n+](-c3cc(Nc4ccnc5ccc(F)cc45)c(F)c(C(=O)Nc4cccc(Nc5ccncc5)c4)c3)c3ccc(F)cc23)c1F.
What is the InChIKey of 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid?
The InChIKey is NSFLHROLQNQGIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H27F4N7O3/c44-24-7-9-34-31(19-24)35(13-17-49-34)53-38-23-29(22-33(41(38)47)42(55)51-28-4-1-3-27(21-28)50-26-11-15-48-16-12-26)54-18-14-36(32-20-25(45)8-10-39(32)54)52-37-6-2-5-30(40(37)46)43(56)57/h1-23H,(H4,48,49,50,51,53,55,56,57)/p+1.
What are the key properties of 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid?
2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid has a molecular weight of 766.74 g/mol, XLogP of 9.80, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid is sourced from PubChem (CID 170013350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).