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

C46H37F2N8O3+ — CID 157042756

IUPAC3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
SMILESCC(Cc1ccc(Nc2ccnc3ccc(F)cc23)cc1C(=O)Nc1cccc(Nc2ccncc2)n1)C[n+]1ccc(Nc2cccc(C(=O)O)c2)c2cc(F)ccc21
InChIInChI=1S/C46H36F2N8O3/c1-28(27-56-21-17-41(38-25-32(48)10-13-42(38)56)51-34-5-2-4-30(23-34)46(58)59)22-29-8-11-35(52-40-16-20-50-39-12-9-31(47)24-37(39)40)26-36(29)45(57)55-44-7-3-6-43(54-44)53-33-14-18-49-19-15-33/h2-21,23-26,28H,22,27H2,1H3,(H4,49,50,52,53,54,55,57,58,59)/p+1
InChIKeyDADWHCFHSSEWND-UHFFFAOYSA-O
MW787.85 g/mol
LogP9.80
Rot. Bonds13

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

3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid (PubChem CID 157042756) has the molecular formula C46H37F2N8O3+ and a molecular weight of 787.85 g/mol. Its IUPAC name is 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
PubChem CID157042756
Molecular FormulaC46H37F2N8O3+
Molecular Weight787.85 g/mol
Exact Mass787.30
IUPAC Name3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
SMILESCC(Cc1ccc(Nc2ccnc3ccc(F)cc23)cc1C(=O)Nc1cccc(Nc2ccncc2)n1)C[n+]1ccc(Nc2cccc(C(=O)O)c2)c2cc(F)ccc21
InChIInChI=1S/C46H36F2N8O3/c1-28(27-56-21-17-41(38-25-32(48)10-13-42(38)56)51-34-5-2-4-30(23-34)46(58)59)22-29-8-11-35(52-40-16-20-50-39-12-9-31(47)24-37(39)40)26-36(29)45(57)55-44-7-3-6-43(54-44)53-33-14-18-49-19-15-33/h2-21,23-26,28H,22,27H2,1H3,(H4,49,50,52,53,54,55,57,58,59)/p+1
InChIKeyDADWHCFHSSEWND-UHFFFAOYSA-O
XLogP9.80
TPSA145.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.85
LogP ≤ 59.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-Fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942443
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-[2-(3-Fluorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57664056
3-((3-(3-Ethylureido)-5-(2-methylpyridin-4-yl)isoquinolin-8-yl)amino)benzoic acid
CID 67450151
3-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzamide
CID 164629043
3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one
CID 166635647
5-Anilinobenzo[c][2,7]naphthyridine-8-carboxylic acid
CID 50942634
5-Anilinobenzo[h][1,6]naphthyridine-8-carboxylic acid
CID 50942725
5-(3,5-Difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57664119
5-(3-Methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57664134
5-[3-(Trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57664149
[4-Hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone
CID 121493705

Frequently Asked Questions

What is the IUPAC name of 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid (CID 157042756) is 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid is CC(Cc1ccc(Nc2ccnc3ccc(F)cc23)cc1C(=O)Nc1cccc(Nc2ccncc2)n1)C[n+]1ccc(Nc2cccc(C(=O)O)c2)c2cc(F)ccc21.
What is the InChIKey of 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid?
The InChIKey is DADWHCFHSSEWND-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H36F2N8O3/c1-28(27-56-21-17-41(38-25-32(48)10-13-42(38)56)51-34-5-2-4-30(23-34)46(58)59)22-29-8-11-35(52-40-16-20-50-39-12-9-31(47)24-37(39)40)26-36(29)45(57)55-44-7-3-6-43(54-44)53-33-14-18-49-19-15-33/h2-21,23-26,28H,22,27H2,1H3,(H4,49,50,52,53,54,55,57,58,59)/p+1.
What are the key properties of 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid?
3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid has a molecular weight of 787.85 g/mol, XLogP of 9.80, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid is sourced from PubChem (CID 157042756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).