1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol

C29H30F2N6O2 — CID 75068329

IUPAC1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol
SMILESCC(C)(O)CON=C(c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccn4ccnc4c2)C3)cn1
InChIInChI=1S/C29H30F2N6O2/c1-28(2,38)19-39-34-27(21-4-5-23(30)24(31)11-21)25-6-3-20(13-33-25)14-35-15-29(16-35)17-37(18-29)22-7-9-36-10-8-32-26(36)12-22/h3-13,38H,14-19H2,1-2H3
InChIKeyRKJVNAYZQMMCTJ-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.87
Rot. Bonds8

About 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol

1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol (PubChem CID 75068329) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol
PubChem CID75068329
Molecular FormulaC29H30F2N6O2
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol
SMILESCC(C)(O)CON=C(c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccn4ccnc4c2)C3)cn1
InChIInChI=1S/C29H30F2N6O2/c1-28(2,38)19-39-34-27(21-4-5-23(30)24(31)11-21)25-6-3-20(13-33-25)14-35-15-29(16-35)17-37(18-29)22-7-9-36-10-8-32-26(36)12-22/h3-13,38H,14-19H2,1-2H3
InChIKeyRKJVNAYZQMMCTJ-UHFFFAOYSA-N
XLogP3.87
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol (CID 75068329) is 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol is CC(C)(O)CON=C(c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccn4ccnc4c2)C3)cn1.
What is the InChIKey of 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol?
The InChIKey is RKJVNAYZQMMCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-28(2,38)19-39-34-27(21-4-5-23(30)24(31)11-21)25-6-3-20(13-33-25)14-35-15-29(16-35)17-37(18-29)22-7-9-36-10-8-32-26(36)12-22/h3-13,38H,14-19H2,1-2H3.
What are the key properties of 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol?
1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol has a molecular weight of 532.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 75068329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).