methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate

C24H27FN4O4 — CID 46215482

IUPACmethyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(=O)c3ccncc3)CC2)CC1
InChIInChI=1S/C24H27FN4O4/c1-33-22(31)20-18(25)3-2-4-19(20)29-13-7-16(8-14-29)15-27-23(32)24(9-10-24)28-21(30)17-5-11-26-12-6-17/h2-6,11-12,16H,7-10,13-15H2,1H3,(H,27,32)(H,28,30)
InChIKeyRXEWHRROLDANIA-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.30
Rot. Bonds7

About methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate

methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate (PubChem CID 46215482) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
PubChem CID46215482
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Namemethyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(=O)c3ccncc3)CC2)CC1
InChIInChI=1S/C24H27FN4O4/c1-33-22(31)20-18(25)3-2-4-19(20)29-13-7-16(8-14-29)15-27-23(32)24(9-10-24)28-21(30)17-5-11-26-12-6-17/h2-6,11-12,16H,7-10,13-15H2,1H3,(H,27,32)(H,28,30)
InChIKeyRXEWHRROLDANIA-UHFFFAOYSA-N
XLogP2.30
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate (CID 46215482) is methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate is COC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(=O)c3ccncc3)CC2)CC1.
What is the InChIKey of methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The InChIKey is RXEWHRROLDANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-33-22(31)20-18(25)3-2-4-19(20)29-13-7-16(8-14-29)15-27-23(32)24(9-10-24)28-21(30)17-5-11-26-12-6-17/h2-6,11-12,16H,7-10,13-15H2,1H3,(H,27,32)(H,28,30).
What are the key properties of methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate has a molecular weight of 454.50 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 46215482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).