5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine

C52H57BBr2FN9O3 — CID 159412495

IUPAC5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine
SMILESBrc1ccc(NC23CC(C2)C3)nc1.CC1(C)OB(c2ccc(NC34CC(C3)C4)nc2)OC1(C)C.Fc1ccc(Br)cn1.O=c1ccc(-c2ccc(NC34CC(C3)C4)nc2)cn1Cc1cccnc1
InChIInChI=1S/C21H20N4O.C16H23BN2O2.C10H11BrN2.C5H3BrFN/c26-20-6-4-18(14-25(20)13-15-2-1-7-22-11-15)17-3-5-19(23-12-17)24-21-8-16(9-21)10-21;1-14(2)15(3,4)21-17(20-14)12-5-6-13(18-10-12)19-16-7-11(8-16)9-16;11-8-1-2-9(12-6-8)13-10-3-7(4-10)5-10;6-4-1-2-5(7)8-3-4/h1-7,11-12,14,16H,8-10,13H2,(H,23,24);5-6,10-11H,7-9H2,1-4H3,(H,18,19);1-2,6-7H,3-5H2,(H,12,13);1-3H
InChIKeyLOTDPOIBUZNHHF-UHFFFAOYSA-N
MW1045.71 g/mol
LogP10.45
Rot. Bonds10

About 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine

5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine (PubChem CID 159412495) has the molecular formula C52H57BBr2FN9O3 and a molecular weight of 1045.71 g/mol. Its IUPAC name is 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine.

Molecular Properties

Compound Name5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine
PubChem CID159412495
Molecular FormulaC52H57BBr2FN9O3
Molecular Weight1045.71 g/mol
Exact Mass1043.30
IUPAC Name5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine
SMILESBrc1ccc(NC23CC(C2)C3)nc1.CC1(C)OB(c2ccc(NC34CC(C3)C4)nc2)OC1(C)C.Fc1ccc(Br)cn1.O=c1ccc(-c2ccc(NC34CC(C3)C4)nc2)cn1Cc1cccnc1
InChIInChI=1S/C21H20N4O.C16H23BN2O2.C10H11BrN2.C5H3BrFN/c26-20-6-4-18(14-25(20)13-15-2-1-7-22-11-15)17-3-5-19(23-12-17)24-21-8-16(9-21)10-21;1-14(2)15(3,4)21-17(20-14)12-5-6-13(18-10-12)19-16-7-11(8-16)9-16;11-8-1-2-9(12-6-8)13-10-3-7(4-10)5-10;6-4-1-2-5(7)8-3-4/h1-7,11-12,14,16H,8-10,13H2,(H,23,24);5-6,10-11H,7-9H2,1-4H3,(H,18,19);1-2,6-7H,3-5H2,(H,12,13);1-3H
InChIKeyLOTDPOIBUZNHHF-UHFFFAOYSA-N
XLogP10.45
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.71
LogP ≤ 510.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine?
The IUPAC name of 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine (CID 159412495) is 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine.
What is the SMILES notation for 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine?
The canonical SMILES for 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine is Brc1ccc(NC23CC(C2)C3)nc1.CC1(C)OB(c2ccc(NC34CC(C3)C4)nc2)OC1(C)C.Fc1ccc(Br)cn1.O=c1ccc(-c2ccc(NC34CC(C3)C4)nc2)cn1Cc1cccnc1.
What is the InChIKey of 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine?
The InChIKey is LOTDPOIBUZNHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O.C16H23BN2O2.C10H11BrN2.C5H3BrFN/c26-20-6-4-18(14-25(20)13-15-2-1-7-22-11-15)17-3-5-19(23-12-17)24-21-8-16(9-21)10-21;1-14(2)15(3,4)21-17(20-14)12-5-6-13(18-10-12)19-16-7-11(8-16)9-16;11-8-1-2-9(12-6-8)13-10-3-7(4-10)5-10;6-4-1-2-5(7)8-3-4/h1-7,11-12,14,16H,8-10,13H2,(H,23,24);5-6,10-11H,7-9H2,1-4H3,(H,18,19);1-2,6-7H,3-5H2,(H,12,13);1-3H.
What are the key properties of 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine?
5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine has a molecular weight of 1045.71 g/mol, XLogP of 10.45, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-1-(pyridin-3-ylmethyl)pyridin-2-one;N-(1-bicyclo[1.1.1]pentanyl)-5-bromopyridin-2-amine;N-(1-bicyclo[1.1.1]pentanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-bromo-2-fluoropyridine is sourced from PubChem (CID 159412495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).