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

C30H27F2N5O3 — CID 67131350

IUPACmethyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccncc4)CC3)cn2)cc1F
InChIInChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)23-7-5-20(17-26(23)32)18-34-27-8-6-21(19-35-27)29(38)37-15-13-36(14-16-37)22-9-11-33-12-10-22/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
InChIKeyCMVHFDRHXJCLRZ-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.78
Rot. Bonds7

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

methyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate (PubChem CID 67131350) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is methyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
PubChem CID67131350
Molecular FormulaC30H27F2N5O3
Molecular Weight543.57 g/mol
Exact Mass543.21
IUPAC Namemethyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccncc4)CC3)cn2)cc1F
InChIInChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)23-7-5-20(17-26(23)32)18-34-27-8-6-21(19-35-27)29(38)37-15-13-36(14-16-37)22-9-11-33-12-10-22/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
InChIKeyCMVHFDRHXJCLRZ-UHFFFAOYSA-N
XLogP4.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate (CID 67131350) is methyl 2-fluoro-6-[2-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-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccncc4)CC3)cn2)cc1F.
What is the InChIKey of methyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The InChIKey is CMVHFDRHXJCLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)23-7-5-20(17-26(23)32)18-34-27-8-6-21(19-35-27)29(38)37-15-13-36(14-16-37)22-9-11-33-12-10-22/h2-12,17,19H,13-16,18H2,1H3,(H,34,35).
What are the key properties of methyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate has a molecular weight of 543.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[2-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 67131350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).