methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

C20H24FN5O3 — CID 11596496

IUPACmethyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C20H24FN5O3/c1-14-3-4-17(12-22-14)23-19(27)24-18-10-15(9-16(21)11-18)13-25-5-7-26(8-6-25)20(28)29-2/h3-4,9-12H,5-8,13H2,1-2H3,(H2,23,24,27)
InChIKeySYVYFQFEFVZGJR-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.06
Rot. Bonds4

About methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 11596496) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID11596496
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Namemethyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C20H24FN5O3/c1-14-3-4-17(12-22-14)23-19(27)24-18-10-15(9-16(21)11-18)13-25-5-7-26(8-6-25)20(28)29-2/h3-4,9-12H,5-8,13H2,1-2H3,(H2,23,24,27)
InChIKeySYVYFQFEFVZGJR-UHFFFAOYSA-N
XLogP3.06
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 11596496) is methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SYVYFQFEFVZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-14-3-4-17(12-22-14)23-19(27)24-18-10-15(9-16(21)11-18)13-25-5-7-26(8-6-25)20(28)29-2/h3-4,9-12H,5-8,13H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11596496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).