methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate

C29H25F2N3O3 — CID 11720273

IUPACmethyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(CCc3cccc(N)n3)cc2)c(F)c1
InChIInChI=1S/C29H25F2N3O3/c1-37-29(36)27-23(5-3-6-24(27)30)20-13-14-21(25(31)16-20)17-33-28(35)19-11-8-18(9-12-19)10-15-22-4-2-7-26(32)34-22/h2-9,11-14,16H,10,15,17H2,1H3,(H2,32,34)(H,33,35)
InChIKeySEELHLNGSMUKRD-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.11
Rot. Bonds8

About methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate

methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate (PubChem CID 11720273) has the molecular formula C29H25F2N3O3 and a molecular weight of 501.53 g/mol. Its IUPAC name is methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
PubChem CID11720273
Molecular FormulaC29H25F2N3O3
Molecular Weight501.53 g/mol
Exact Mass501.19
IUPAC Namemethyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(CCc3cccc(N)n3)cc2)c(F)c1
InChIInChI=1S/C29H25F2N3O3/c1-37-29(36)27-23(5-3-6-24(27)30)20-13-14-21(25(31)16-20)17-33-28(35)19-11-8-18(9-12-19)10-15-22-4-2-7-26(32)34-22/h2-9,11-14,16H,10,15,17H2,1H3,(H2,32,34)(H,33,35)
InChIKeySEELHLNGSMUKRD-UHFFFAOYSA-N
XLogP5.11
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate (CID 11720273) is methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(CCc3cccc(N)n3)cc2)c(F)c1.
What is the InChIKey of methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate?
The InChIKey is SEELHLNGSMUKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O3/c1-37-29(36)27-23(5-3-6-24(27)30)20-13-14-21(25(31)16-20)17-33-28(35)19-11-8-18(9-12-19)10-15-22-4-2-7-26(32)34-22/h2-9,11-14,16H,10,15,17H2,1H3,(H2,32,34)(H,33,35).
What are the key properties of methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate?
methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate has a molecular weight of 501.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate is sourced from PubChem (CID 11720273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).