3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

About 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide (PubChem CID 140839103) has the molecular formula C22H24BF2N5O3 and a molecular weight of 455.27 g/mol. Its IUPAC name is 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name	3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
PubChem CID	140839103
Molecular Formula	C22H24BF2N5O3
Molecular Weight	455.27 g/mol
Exact Mass	455.19
IUPAC Name	3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
SMILES	C[C@H](NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)c1ccc(-n2cc(F)cn2)nc1
InChI	InChI=1S/C22H24BF2N5O3/c1-13(14-6-7-18(26-9-14)30-12-16(24)11-28-30)29-20(31)19-17(25)8-15(10-27-19)23-32-21(2,3)22(4,5)33-23/h6-13H,1-5H3,(H,29,31)/t13-/m0/s1
InChIKey	RACWXYIHAWRYSD-ZDUSSCGKSA-N
XLogP	2.73
TPSA	91.16 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.27
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide?

The IUPAC name of 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide (CID 140839103) is 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide.

What is the SMILES notation for 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide?

The canonical SMILES for 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide is C[C@H](NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)c1ccc(-n2cc(F)cn2)nc1.

What is the InChIKey of 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide?

The InChIKey is RACWXYIHAWRYSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24BF2N5O3/c1-13(14-6-7-18(26-9-14)30-12-16(24)11-28-30)29-20(31)19-17(25)8-15(10-27-19)23-32-21(2,3)22(4,5)33-23/h6-13H,1-5H3,(H,29,31)/t13-/m0/s1.

What are the key properties of 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide?

3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide has a molecular weight of 455.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 140839103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).