methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate

C24H26ClFN4O4 — CID 46214965

IUPACmethyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(=O)c3cccc(Cl)n3)CC2)CC1
InChIInChI=1S/C24H26ClFN4O4/c1-34-22(32)20-16(26)4-2-6-18(20)30-12-8-15(9-13-30)14-27-23(33)24(10-11-24)29-21(31)17-5-3-7-19(25)28-17/h2-7,15H,8-14H2,1H3,(H,27,33)(H,29,31)
InChIKeyVVTNTHWIRMEJOJ-UHFFFAOYSA-N
MW488.95 g/mol
LogP2.96
Rot. Bonds7

About methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate

methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate (PubChem CID 46214965) has the molecular formula C24H26ClFN4O4 and a molecular weight of 488.95 g/mol. Its IUPAC name is methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate
PubChem CID46214965
Molecular FormulaC24H26ClFN4O4
Molecular Weight488.95 g/mol
Exact Mass488.16
IUPAC Namemethyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(=O)c3cccc(Cl)n3)CC2)CC1
InChIInChI=1S/C24H26ClFN4O4/c1-34-22(32)20-16(26)4-2-6-18(20)30-12-8-15(9-13-30)14-27-23(33)24(10-11-24)29-21(31)17-5-3-7-19(25)28-17/h2-7,15H,8-14H2,1H3,(H,27,33)(H,29,31)
InChIKeyVVTNTHWIRMEJOJ-UHFFFAOYSA-N
XLogP2.96
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate (CID 46214965) is methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1N1CCC(CNC(=O)C2(NC(=O)c3cccc(Cl)n3)CC2)CC1.
What is the InChIKey of methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate?
The InChIKey is VVTNTHWIRMEJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O4/c1-34-22(32)20-16(26)4-2-6-18(20)30-12-8-15(9-13-30)14-27-23(33)24(10-11-24)29-21(31)17-5-3-7-19(25)28-17/h2-7,15H,8-14H2,1H3,(H,27,33)(H,29,31).
What are the key properties of methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate?
methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate has a molecular weight of 488.95 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate is sourced from PubChem (CID 46214965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).