N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C29H29ClFN5O3 — CID 166166100

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166166100) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• PubChem CID: 166166100
• Molecular Formula: C29H29ClFN5O3
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• SMILES: CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CC5(CCNC5)CC4=O)c3)c2O)cc1Cl
• InChI: InChI=1S/C29H29ClFN5O3/c1-34(2)9-10-35(18-37)25-4-3-19(11-24(25)30)22-13-21(31)14-23(28(22)39)20-5-7-33-26(12-20)36-17-29(15-27(36)38)6-8-32-16-29/h3-5,7,9-14,18,32,39H,6,8,15-17H2,1-2H3/b10-9-
• InChIKey: IBOMISMEWOEXIY-KTKRTIGZSA-N
• XLogP: 4.63
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166166100) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CC5(CCNC5)CC4=O)c3)c2O)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The InChIKey is IBOMISMEWOEXIY-KTKRTIGZSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-34(2)9-10-35(18-37)25-4-3-19(11-24(25)30)22-13-21(31)14-23(28(22)39)20-5-7-33-26(12-20)36-17-29(15-27(36)38)6-8-32-16-29/h3-5,7,9-14,18,32,39H,6,8,15-17H2,1-2H3/b10-9-.

What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 550.03 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166166100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).