Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate

C30H27F2N5O3 — CID 11620871

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=NC=C5)F
InChIInChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
InChIKeyZSZRHIVDXIDEAX-UHFFFAOYSA-N
MW543.60 g/mol
LogP4.30
Rot. Bonds8

About Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate (PubChem CID 11620871) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound NameMethyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
PubChem CID11620871
Molecular FormulaC30H27F2N5O3
Molecular Weight543.60 g/mol
Exact Mass543.21
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=NC=C5)F
InChIInChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
InChIKeyZSZRHIVDXIDEAX-UHFFFAOYSA-N
XLogP4.30
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity838

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411294
Methyl 2-[4-[[[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411452
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811
(R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16662634
(2S,5R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 16662687
(S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-isopropylpiperazine-1-carboxylate
CID 16662689
Benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,2-dimethylpiperazine-1-carboxylate
CID 16662806
benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 16663079
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44401932
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075

Frequently Asked Questions

What is the IUPAC name of Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The IUPAC name of Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate (CID 11620871) is methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate is COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=NC=C5)F.
What is the InChIKey of Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The InChIKey is ZSZRHIVDXIDEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35).
What are the key properties of Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate has a molecular weight of 543.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11620871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).