N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C35H41F3N5O3+ — CID 164614541

IUPACN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+]4(C)CCCC4)cc3F)c2n1
InChIInChI=1S/C35H40F3N5O3/c1-41(2)32-14-12-28-33(44)29(35(45)39-26-20-24(36)19-25(37)21-26)23-42(34(28)40-32)31-13-11-27(22-30(31)38)46-18-10-6-4-5-7-15-43(3)16-8-9-17-43/h11-14,19-23H,4-10,15-18H2,1-3H3/p+1
InChIKeyRXYSFLAGMDAMFE-UHFFFAOYSA-O
MW636.74 g/mol
LogP6.69
Rot. Bonds13

About N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164614541) has the molecular formula C35H41F3N5O3+ and a molecular weight of 636.74 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164614541
Molecular FormulaC35H41F3N5O3+
Molecular Weight636.74 g/mol
Exact Mass636.32
IUPAC NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+]4(C)CCCC4)cc3F)c2n1
InChIInChI=1S/C35H40F3N5O3/c1-41(2)32-14-12-28-33(44)29(35(45)39-26-20-24(36)19-25(37)21-26)23-42(34(28)40-32)31-13-11-27(22-30(31)38)46-18-10-6-4-5-7-15-43(3)16-8-9-17-43/h11-14,19-23H,4-10,15-18H2,1-3H3/p+1
InChIKeyRXYSFLAGMDAMFE-UHFFFAOYSA-O
XLogP6.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164614541) is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+]4(C)CCCC4)cc3F)c2n1.
What is the InChIKey of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is RXYSFLAGMDAMFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H40F3N5O3/c1-41(2)32-14-12-28-33(44)29(35(45)39-26-20-24(36)19-25(37)21-26)23-42(34(28)40-32)31-13-11-27(22-30(31)38)46-18-10-6-4-5-7-15-43(3)16-8-9-17-43/h11-14,19-23H,4-10,15-18H2,1-3H3/p+1.
What are the key properties of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 636.74 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164614541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).