3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide

C18H28BFN4O — CID 176560735

IUPAC3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide
SMILESCCCB1CCC(N2CCN(c3cnc(C(=O)NC)c(F)c3)CC2)C1
InChIInChI=1S/C18H28BFN4O/c1-3-5-19-6-4-14(12-19)23-7-9-24(10-8-23)15-11-16(20)17(22-13-15)18(25)21-2/h11,13-14H,3-10,12H2,1-2H3,(H,21,25)
InChIKeyNUDQMCAVLYNUBK-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.38
Rot. Bonds5

About 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide

3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 176560735) has the molecular formula C18H28BFN4O and a molecular weight of 346.26 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide
PubChem CID176560735
Molecular FormulaC18H28BFN4O
Molecular Weight346.26 g/mol
Exact Mass346.23
IUPAC Name3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide
SMILESCCCB1CCC(N2CCN(c3cnc(C(=O)NC)c(F)c3)CC2)C1
InChIInChI=1S/C18H28BFN4O/c1-3-5-19-6-4-14(12-19)23-7-9-24(10-8-23)15-11-16(20)17(22-13-15)18(25)21-2/h11,13-14H,3-10,12H2,1-2H3,(H,21,25)
InChIKeyNUDQMCAVLYNUBK-UHFFFAOYSA-N
XLogP2.38
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide (CID 176560735) is 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide is CCCB1CCC(N2CCN(c3cnc(C(=O)NC)c(F)c3)CC2)C1.
What is the InChIKey of 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is NUDQMCAVLYNUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFN4O/c1-3-5-19-6-4-14(12-19)23-7-9-24(10-8-23)15-11-16(20)17(22-13-15)18(25)21-2/h11,13-14H,3-10,12H2,1-2H3,(H,21,25).
What are the key properties of 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide?
3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 346.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-5-[4-(1-propylborolan-3-yl)piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 176560735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).