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

C22H26FN5O4 — CID 46214964

IUPACmethyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(=O)c3cn[nH]c3)CC2)CC1
InChIInChI=1S/C22H26FN5O4/c1-32-20(30)18-16(23)3-2-4-17(18)28-9-5-14(6-10-28)11-24-21(31)22(7-8-22)27-19(29)15-12-25-26-13-15/h2-4,12-14H,5-11H2,1H3,(H,24,31)(H,25,26)(H,27,29)
InChIKeyVWANQVAPVIMRRF-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.63
Rot. Bonds7

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

methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate (PubChem CID 46214964) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
PubChem CID46214964
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Namemethyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(=O)c3cn[nH]c3)CC2)CC1
InChIInChI=1S/C22H26FN5O4/c1-32-20(30)18-16(23)3-2-4-17(18)28-9-5-14(6-10-28)11-24-21(31)22(7-8-22)27-19(29)15-12-25-26-13-15/h2-4,12-14H,5-11H2,1H3,(H,24,31)(H,25,26)(H,27,29)
InChIKeyVWANQVAPVIMRRF-UHFFFAOYSA-N
XLogP1.63
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate (CID 46214964) is methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate is COC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(=O)c3cn[nH]c3)CC2)CC1.
What is the InChIKey of methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The InChIKey is VWANQVAPVIMRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-32-20(30)18-16(23)3-2-4-17(18)28-9-5-14(6-10-28)11-24-21(31)22(7-8-22)27-19(29)15-12-25-26-13-15/h2-4,12-14H,5-11H2,1H3,(H,24,31)(H,25,26)(H,27,29).
What are the key properties of methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate has a molecular weight of 443.48 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 46214964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).