2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid

C26H21F2N3O3 — CID 71460330

IUPAC2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid
SMILESO=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(F)c2C(=O)O)cc1F
InChIInChI=1S/C26H21F2N3O3/c27-21-7-2-6-20(24(21)26(33)34)17-9-10-18(22(28)14-17)15-30-23(32)8-1-5-19-12-11-16-4-3-13-29-25(16)31-19/h2-4,6-7,9-14H,1,5,8,15H2,(H,30,32)(H,33,34)
InChIKeyDYLWWGXNIXQGCA-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.91
Rot. Bonds8

About 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid

2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid (PubChem CID 71460330) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid
PubChem CID71460330
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid
SMILESO=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(F)c2C(=O)O)cc1F
InChIInChI=1S/C26H21F2N3O3/c27-21-7-2-6-20(24(21)26(33)34)17-9-10-18(22(28)14-17)15-30-23(32)8-1-5-19-12-11-16-4-3-13-29-25(16)31-19/h2-4,6-7,9-14H,1,5,8,15H2,(H,30,32)(H,33,34)
InChIKeyDYLWWGXNIXQGCA-UHFFFAOYSA-N
XLogP4.91
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

N-(4-Carboxy-4-{4-[(2,4-diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid
CID 393599
2-[[4-Carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 10030967
N-(4-Carboxy-4-{4-[(2,4-diamino-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid
CID 10053803
5-Anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942245
5-(Benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942345
5-(2-Phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942347
5-(3-Phenylpropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942437
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-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-[2-(3-Fluorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57664056
Methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
CID 71449505

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid (CID 71460330) is 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid is O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(F)c2C(=O)O)cc1F.
What is the InChIKey of 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid?
The InChIKey is DYLWWGXNIXQGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c27-21-7-2-6-20(24(21)26(33)34)17-9-10-18(22(28)14-17)15-30-23(32)8-1-5-19-12-11-16-4-3-13-29-25(16)31-19/h2-4,6-7,9-14H,1,5,8,15H2,(H,30,32)(H,33,34).
What are the key properties of 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid?
2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid has a molecular weight of 461.47 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71460330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).