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

C30H27F2N5O3 — CID 67131351

IUPACmethyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(-c2ccc(CNc3ccc(C(=O)N4CCN(c5ccncc5)CC4)cn3)cc2)ccc(F)c1F
InChIInChI=1S/C30H27F2N5O3/c1-40-30(39)27-24(7-8-25(31)28(27)32)21-4-2-20(3-5-21)18-34-26-9-6-22(19-35-26)29(38)37-16-14-36(15-17-37)23-10-12-33-13-11-23/h2-13,19H,14-18H2,1H3,(H,34,35)
InChIKeyOICQBUHVNOKGRM-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.78
Rot. Bonds7

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

methyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate (PubChem CID 67131351) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is methyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
PubChem CID67131351
Molecular FormulaC30H27F2N5O3
Molecular Weight543.57 g/mol
Exact Mass543.21
IUPAC Namemethyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(-c2ccc(CNc3ccc(C(=O)N4CCN(c5ccncc5)CC4)cn3)cc2)ccc(F)c1F
InChIInChI=1S/C30H27F2N5O3/c1-40-30(39)27-24(7-8-25(31)28(27)32)21-4-2-20(3-5-21)18-34-26-9-6-22(19-35-26)29(38)37-16-14-36(15-17-37)23-10-12-33-13-11-23/h2-13,19H,14-18H2,1H3,(H,34,35)
InChIKeyOICQBUHVNOKGRM-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 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate (CID 67131351) is methyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(-c2ccc(CNc3ccc(C(=O)N4CCN(c5ccncc5)CC4)cn3)cc2)ccc(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The InChIKey is OICQBUHVNOKGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-40-30(39)27-24(7-8-25(31)28(27)32)21-4-2-20(3-5-21)18-34-26-9-6-22(19-35-26)29(38)37-16-14-36(15-17-37)23-10-12-33-13-11-23/h2-13,19H,14-18H2,1H3,(H,34,35).
What are the key properties of methyl 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate?
methyl 2,3-difluoro-6-[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 2,3-difluoro-6-[4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 67131351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).