5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C44H49BBr2Cl3N9O7 — CID 159381688

IUPAC5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCC(O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1Cl.CC(O)c1cncc(Br)c1Cl.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.O=Cc1cncc(Br)c1Cl
InChIInChI=1S/C16H17ClN4O2.C15H22BN3O3.C7H7BrClNO.C6H3BrClNO/c1-9(22)12-7-19-8-13(14(12)17)11-5-10-3-2-4-21(16(18)23)15(10)20-6-11;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;1-4(11)5-2-10-3-6(8)7(5)9;7-5-2-9-1-4(3-10)6(5)8/h5-9,22H,2-4H2,1H3,(H2,18,23);8-9H,5-7H2,1-4H3,(H2,17,20);2-4,11H,1H3;1-3H
InChIKeyLKZKSTUYSXYCMW-UHFFFAOYSA-N
MW1092.91 g/mol
LogP8.75
Rot. Bonds5

About 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 159381688) has the molecular formula C44H49BBr2Cl3N9O7 and a molecular weight of 1092.91 g/mol. Its IUPAC name is 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID159381688
Molecular FormulaC44H49BBr2Cl3N9O7
Molecular Weight1092.91 g/mol
Exact Mass1089.13
IUPAC Name5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCC(O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1Cl.CC(O)c1cncc(Br)c1Cl.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.O=Cc1cncc(Br)c1Cl
InChIInChI=1S/C16H17ClN4O2.C15H22BN3O3.C7H7BrClNO.C6H3BrClNO/c1-9(22)12-7-19-8-13(14(12)17)11-5-10-3-2-4-21(16(18)23)15(10)20-6-11;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;1-4(11)5-2-10-3-6(8)7(5)9;7-5-2-9-1-4(3-10)6(5)8/h5-9,22H,2-4H2,1H3,(H2,18,23);8-9H,5-7H2,1-4H3,(H2,17,20);2-4,11H,1H3;1-3H
InChIKeyLKZKSTUYSXYCMW-UHFFFAOYSA-N
XLogP8.75
TPSA233.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.91
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 159381688) is 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is CC(O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1Cl.CC(O)c1cncc(Br)c1Cl.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.O=Cc1cncc(Br)c1Cl.
What is the InChIKey of 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is LKZKSTUYSXYCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2.C15H22BN3O3.C7H7BrClNO.C6H3BrClNO/c1-9(22)12-7-19-8-13(14(12)17)11-5-10-3-2-4-21(16(18)23)15(10)20-6-11;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;1-4(11)5-2-10-3-6(8)7(5)9;7-5-2-9-1-4(3-10)6(5)8/h5-9,22H,2-4H2,1H3,(H2,18,23);8-9H,5-7H2,1-4H3,(H2,17,20);2-4,11H,1H3;1-3H.
What are the key properties of 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 1092.91 g/mol, XLogP of 8.75, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloropyridine-3-carbaldehyde;1-(5-bromo-4-chloro-3-pyridinyl)ethanol;6-[4-chloro-5-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 159381688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).