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

C46H37F2N8O3+ — CID 157042791

IUPAC3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
SMILESCC(Cc1ccc(Nc2ccnc3ccc(F)cc23)cc1C(=O)Nc1cncc(Nc2ccncc2)c1)C[n+]1ccc(Nc2cccc(C(=O)O)c2)c2cc(F)ccc21
InChIInChI=1S/C46H36F2N8O3/c1-28(27-56-18-14-43(40-22-32(48)7-10-44(40)56)53-34-4-2-3-30(20-34)46(58)59)19-29-5-8-35(54-42-13-17-51-41-9-6-31(47)21-39(41)42)24-38(29)45(57)55-37-23-36(25-50-26-37)52-33-11-15-49-16-12-33/h2-18,20-26,28H,19,27H2,1H3,(H4,49,51,52,54,55,57,58,59)/p+1
InChIKeyRBRNKMQOBUCZRV-UHFFFAOYSA-O
MW787.85 g/mol
LogP9.80
Rot. Bonds13

About 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[5-(pyridin-4-ylamino)-3-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-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid (PubChem CID 157042791) 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-[[5-(pyridin-4-ylamino)-3-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-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
PubChem CID157042791
Molecular FormulaC46H37F2N8O3+
Molecular Weight787.85 g/mol
Exact Mass787.30
IUPAC Name3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
SMILESCC(Cc1ccc(Nc2ccnc3ccc(F)cc23)cc1C(=O)Nc1cncc(Nc2ccncc2)c1)C[n+]1ccc(Nc2cccc(C(=O)O)c2)c2cc(F)ccc21
InChIInChI=1S/C46H36F2N8O3/c1-28(27-56-18-14-43(40-22-32(48)7-10-44(40)56)53-34-4-2-3-30(20-34)46(58)59)19-29-5-8-35(54-42-13-17-51-41-9-6-31(47)21-39(41)42)24-38(29)45(57)55-37-23-36(25-50-26-37)52-33-11-15-49-16-12-33/h2-18,20-26,28H,19,27H2,1H3,(H4,49,51,52,54,55,57,58,59)/p+1
InChIKeyRBRNKMQOBUCZRV-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-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
[4-(2,4-Diethylphenyl)-4-hydroxypiperidin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 20393915
4'-(4-(4-Propionylpiperazin-1-yl)-3(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylic acid
CID 49783031
3-(7-Fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-ylamino)-5-morpholinobenzoic acid
CID 59631079
4-[2-Fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]benzoic acid
CID 68213371
[2-[[6-(2-Fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate
CID 87440568
2-[4-[Cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
2-[4-[Cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474525
3-[(6-Fluoro-2-pyridin-3-ylquinoline-4-carbonyl)amino]benzoic acid
CID 155202157
3-[(6-Fluoro-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid
CID 155202457
5-[(6-Fluoroquinolin-4-yl)amino]-2-methylbenzoic acid
CID 157042730
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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[5-(pyridin-4-ylamino)-3-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-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid (CID 157042791) is 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[5-(pyridin-4-ylamino)-3-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-[[5-(pyridin-4-ylamino)-3-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-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid is CC(Cc1ccc(Nc2ccnc3ccc(F)cc23)cc1C(=O)Nc1cncc(Nc2ccncc2)c1)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-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid?
The InChIKey is RBRNKMQOBUCZRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H36F2N8O3/c1-28(27-56-18-14-43(40-22-32(48)7-10-44(40)56)53-34-4-2-3-30(20-34)46(58)59)19-29-5-8-35(54-42-13-17-51-41-9-6-31(47)21-39(41)42)24-38(29)45(57)55-37-23-36(25-50-26-37)52-33-11-15-49-16-12-33/h2-18,20-26,28H,19,27H2,1H3,(H4,49,51,52,54,55,57,58,59)/p+1.
What are the key properties of 3-[[6-fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[5-(pyridin-4-ylamino)-3-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-[[5-(pyridin-4-ylamino)-3-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-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid is sourced from PubChem (CID 157042791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).