methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate

C18H25BrFN3O2 — CID 118263629

IUPACmethyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(F)C1
InChIInChI=1S/C18H25BrFN3O2/c1-25-18(24)14-9-12(19)10-21-17(14)23-8-7-16(15(20)11-23)22-13-5-3-2-4-6-13/h9-10,13,15-16,22H,2-8,11H2,1H3
InChIKeyPBVWJCXDXWPKAT-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.47
Rot. Bonds4

About methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate

methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263629) has the molecular formula C18H25BrFN3O2 and a molecular weight of 414.32 g/mol. Its IUPAC name is methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263629
Molecular FormulaC18H25BrFN3O2
Molecular Weight414.32 g/mol
Exact Mass413.11
IUPAC Namemethyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(F)C1
InChIInChI=1S/C18H25BrFN3O2/c1-25-18(24)14-9-12(19)10-21-17(14)23-8-7-16(15(20)11-23)22-13-5-3-2-4-6-13/h9-10,13,15-16,22H,2-8,11H2,1H3
InChIKeyPBVWJCXDXWPKAT-UHFFFAOYSA-N
XLogP3.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate (CID 118263629) is methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(F)C1.
What is the InChIKey of methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is PBVWJCXDXWPKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN3O2/c1-25-18(24)14-9-12(19)10-21-17(14)23-8-7-16(15(20)11-23)22-13-5-3-2-4-6-13/h9-10,13,15-16,22H,2-8,11H2,1H3.
What are the key properties of methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).