4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid

C20H18FN5O4 — CID 90154018

IUPAC4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid
SMILESCNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C20H18FN5O4/c1-22-19(27)13-10-24-18(26-17-6-4-12(21)9-23-17)8-15(13)25-14-5-3-11(20(28)29)7-16(14)30-2/h3-10H,1-2H3,(H,22,27)(H,28,29)(H2,23,24,25,26)
InChIKeyDTYUEFUXMYZQHL-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.17
Rot. Bonds7

About 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid

4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid (PubChem CID 90154018) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid
PubChem CID90154018
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid
SMILESCNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C20H18FN5O4/c1-22-19(27)13-10-24-18(26-17-6-4-12(21)9-23-17)8-15(13)25-14-5-3-11(20(28)29)7-16(14)30-2/h3-10H,1-2H3,(H,22,27)(H,28,29)(H2,23,24,25,26)
InChIKeyDTYUEFUXMYZQHL-UHFFFAOYSA-N
XLogP3.17
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(4-chloro-2-methoxyanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid
CID 90153691
6-[(5-fluoro-2-pyridinyl)amino]-N-methyl-4-(2-methylsulfanylanilino)pyridine-3-carboxamide
CID 155534361
aniline;4-anilino-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide;4-chloro-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 160857576
4-[(1,5-dimethyl-4-oxopyrrolo[3,2-c]pyridin-3-yl)amino]-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 171437161
tert-butyl 2-aminoacetate;tert-butyl 2-[[4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoyl]amino]acetate;6-[(5-fluoro-2-pyridinyl)amino]-4-[4-(hydrazinecarbonyl)-2-methylanilino]-N-methylpyridine-3-carboxamide;4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methylbenzoic acid;methane;tris(sulfur dioxide)
CID 160573330
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
CID 25071287
6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(5-fluoro-2-methoxybenzoyl)amino]-N-methylpyridine-3-carboxamide
CID 156880977
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117074531
4-[(1-ethyl-7-methoxyindazol-6-yl)amino]-6-[(5-fluoro-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437051
4-[(4-fluoro-2-methylbenzoyl)amino]-3-methoxybenzoic acid
CID 137374056
6-[(5-fluoro-2-pyridinyl)amino]-N-methoxypyridine-3-carboxamide
CID 175915305
N-methyl-4-[2-(methylcarbamoyl)anilino]-6-[(5-methyl-2-pyridinyl)amino]pyridine-3-carboxamide
CID 118473468

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid (CID 90154018) is 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid is CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid?
The InChIKey is DTYUEFUXMYZQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-22-19(27)13-10-24-18(26-17-6-4-12(21)9-23-17)8-15(13)25-14-5-3-11(20(28)29)7-16(14)30-2/h3-10H,1-2H3,(H,22,27)(H,28,29)(H2,23,24,25,26).
What are the key properties of 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid?
4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid has a molecular weight of 411.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-fluoro-2-pyridinyl)amino]-5-(methylcarbamoyl)-4-pyridinyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 90154018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).