[3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid

C19H14BClF4N4O3 — CID 59443787

IUPAC[3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid
SMILESO=C(c1nc2c(C(F)(F)F)cc(B(O)O)cn2c1Cl)N1CC=C(c2ncccc2F)CC1
InChIInChI=1S/C19H14BClF4N4O3/c21-16-15(27-17-12(19(23,24)25)8-11(20(31)32)9-29(16)17)18(30)28-6-3-10(4-7-28)14-13(22)2-1-5-26-14/h1-3,5,8-9,31-32H,4,6-7H2
InChIKeyYNRIBDDFRQNAOD-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.15
Rot. Bonds3

About [3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid

[3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid (PubChem CID 59443787) has the molecular formula C19H14BClF4N4O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is [3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid.

Molecular Properties

Compound Name[3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid
PubChem CID59443787
Molecular FormulaC19H14BClF4N4O3
Molecular Weight468.60 g/mol
Exact Mass468.08
IUPAC Name[3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid
SMILESO=C(c1nc2c(C(F)(F)F)cc(B(O)O)cn2c1Cl)N1CC=C(c2ncccc2F)CC1
InChIInChI=1S/C19H14BClF4N4O3/c21-16-15(27-17-12(19(23,24)25)8-11(20(31)32)9-29(16)17)18(30)28-6-3-10(4-7-28)14-13(22)2-1-5-26-14/h1-3,5,8-9,31-32H,4,6-7H2
InChIKeyYNRIBDDFRQNAOD-UHFFFAOYSA-N
XLogP2.15
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid?
The IUPAC name of [3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid (CID 59443787) is [3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid.
What is the SMILES notation for [3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid?
The canonical SMILES for [3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid is O=C(c1nc2c(C(F)(F)F)cc(B(O)O)cn2c1Cl)N1CC=C(c2ncccc2F)CC1.
What is the InChIKey of [3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid?
The InChIKey is YNRIBDDFRQNAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BClF4N4O3/c21-16-15(27-17-12(19(23,24)25)8-11(20(31)32)9-29(16)17)18(30)28-6-3-10(4-7-28)14-13(22)2-1-5-26-14/h1-3,5,8-9,31-32H,4,6-7H2.
What are the key properties of [3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid?
[3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid has a molecular weight of 468.60 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]boronic acid is sourced from PubChem (CID 59443787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).