6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde

C32H28Cl2FN5O3 — CID 166066323

IUPAC6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc(CN5CCC6(CCC(=O)N6)C5)c4F)c3Cl)c2Cl)ccc1C=O
InChIInChI=1S/C32H28Cl2FN5O3/c1-43-31-20(17-41)8-9-24(38-31)23-6-2-4-21(27(23)33)22-5-3-7-25(28(22)34)37-30-29(35)19(11-14-36-30)16-40-15-13-32(18-40)12-10-26(42)39-32/h2-9,11,14,17H,10,12-13,15-16,18H2,1H3,(H,36,37)(H,39,42)
InChIKeyDLYQALOFSXGOOG-UHFFFAOYSA-N
MW620.51 g/mol
LogP6.68
Rot. Bonds8

About 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde

6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde (PubChem CID 166066323) has the molecular formula C32H28Cl2FN5O3 and a molecular weight of 620.51 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
PubChem CID166066323
Molecular FormulaC32H28Cl2FN5O3
Molecular Weight620.51 g/mol
Exact Mass619.16
IUPAC Name6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc(CN5CCC6(CCC(=O)N6)C5)c4F)c3Cl)c2Cl)ccc1C=O
InChIInChI=1S/C32H28Cl2FN5O3/c1-43-31-20(17-41)8-9-24(38-31)23-6-2-4-21(27(23)33)22-5-3-7-25(28(22)34)37-30-29(35)19(11-14-36-30)16-40-15-13-32(18-40)12-10-26(42)39-32/h2-9,11,14,17H,10,12-13,15-16,18H2,1H3,(H,36,37)(H,39,42)
InChIKeyDLYQALOFSXGOOG-UHFFFAOYSA-N
XLogP6.68
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.51
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde (CID 166066323) is 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde is COc1nc(-c2cccc(-c3cccc(Nc4nccc(CN5CCC6(CCC(=O)N6)C5)c4F)c3Cl)c2Cl)ccc1C=O.
What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is DLYQALOFSXGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2FN5O3/c1-43-31-20(17-41)8-9-24(38-31)23-6-2-4-21(27(23)33)22-5-3-7-25(28(22)34)37-30-29(35)19(11-14-36-30)16-40-15-13-32(18-40)12-10-26(42)39-32/h2-9,11,14,17H,10,12-13,15-16,18H2,1H3,(H,36,37)(H,39,42).
What are the key properties of 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?
6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 620.51 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 166066323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).