N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone

C41H53BF4N8O5 — CID 159030227

IUPACN-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone
SMILESCB(O)Nc1cc(/C=C/CN2CCC(F)(C(=O)N3CCC(Oc4ccc(F)cn4)CC3)CC2)ccn1.O=C(N1CCC(Oc2ccc(F)cn2)CC1)C1(F)CCNCC1
InChIInChI=1S/C25H32BF2N5O3.C16H21F2N3O2/c1-26(35)31-22-17-19(6-11-29-22)3-2-12-32-15-9-25(28,10-16-32)24(34)33-13-7-21(8-14-33)36-23-5-4-20(27)18-30-23;17-12-1-2-14(20-11-12)23-13-3-9-21(10-4-13)15(22)16(18)5-7-19-8-6-16/h2-6,11,17-18,21,35H,7-10,12-16H2,1H3,(H,29,31);1-2,11,13,19H,3-10H2/b3-2+;
InChIKeyJUUGLJFYLMCMNJ-SQQVDAMQSA-N
MW824.73 g/mol
LogP4.71
Rot. Bonds11

About N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone

N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone (PubChem CID 159030227) has the molecular formula C41H53BF4N8O5 and a molecular weight of 824.73 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone
PubChem CID159030227
Molecular FormulaC41H53BF4N8O5
Molecular Weight824.73 g/mol
Exact Mass824.42
IUPAC NameN-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone
SMILESCB(O)Nc1cc(/C=C/CN2CCC(F)(C(=O)N3CCC(Oc4ccc(F)cn4)CC3)CC2)ccn1.O=C(N1CCC(Oc2ccc(F)cn2)CC1)C1(F)CCNCC1
InChIInChI=1S/C25H32BF2N5O3.C16H21F2N3O2/c1-26(35)31-22-17-19(6-11-29-22)3-2-12-32-15-9-25(28,10-16-32)24(34)33-13-7-21(8-14-33)36-23-5-4-20(27)18-30-23;17-12-1-2-14(20-11-12)23-13-3-9-21(10-4-13)15(22)16(18)5-7-19-8-6-16/h2-6,11,17-18,21,35H,7-10,12-16H2,1H3,(H,29,31);1-2,11,13,19H,3-10H2/b3-2+;
InChIKeyJUUGLJFYLMCMNJ-SQQVDAMQSA-N
XLogP4.71
TPSA145.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.73
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The IUPAC name of N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone (CID 159030227) is N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone.
What is the SMILES notation for N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The canonical SMILES for N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone is CB(O)Nc1cc(/C=C/CN2CCC(F)(C(=O)N3CCC(Oc4ccc(F)cn4)CC3)CC2)ccn1.O=C(N1CCC(Oc2ccc(F)cn2)CC1)C1(F)CCNCC1.
What is the InChIKey of N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The InChIKey is JUUGLJFYLMCMNJ-SQQVDAMQSA-N. The full InChI is InChI=1S/C25H32BF2N5O3.C16H21F2N3O2/c1-26(35)31-22-17-19(6-11-29-22)3-2-12-32-15-9-25(28,10-16-32)24(34)33-13-7-21(8-14-33)36-23-5-4-20(27)18-30-23;17-12-1-2-14(20-11-12)23-13-3-9-21(10-4-13)15(22)16(18)5-7-19-8-6-16/h2-6,11,17-18,21,35H,7-10,12-16H2,1H3,(H,29,31);1-2,11,13,19H,3-10H2/b3-2+;.
What are the key properties of N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone?
N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone has a molecular weight of 824.73 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-fluoro-4-[4-[(5-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]-methylboronamidic acid;(4-fluoropiperidin-4-yl)-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 159030227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).