pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

C28H32FN5O4 — CID 156781159

IUPACpyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCN1CCN(c2cc(F)ccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C28H32FN5O4/c1-37-16-15-33-11-13-34(14-12-33)26-17-23(29)6-9-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20H2,1H3,(H,31,36)(H,32,35)
InChIKeyIRVYLZDWOWZXOO-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.67
Rot. Bonds10

About pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781159) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781159
Molecular FormulaC28H32FN5O4
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Namepyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCN1CCN(c2cc(F)ccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C28H32FN5O4/c1-37-16-15-33-11-13-34(14-12-33)26-17-23(29)6-9-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20H2,1H3,(H,31,36)(H,32,35)
InChIKeyIRVYLZDWOWZXOO-UHFFFAOYSA-N
XLogP3.67
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 156781159) is pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is COCCN1CCN(c2cc(F)ccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is IRVYLZDWOWZXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-37-16-15-33-11-13-34(14-12-33)26-17-23(29)6-9-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20H2,1H3,(H,31,36)(H,32,35).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 521.59 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[4-fluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).