N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

About N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166166096) has the molecular formula C28H29ClFN5O2 and a molecular weight of 522.02 g/mol. Its IUPAC name is N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound Name	N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID	166166096
Molecular Formula	C28H29ClFN5O2
Molecular Weight	522.02 g/mol
Exact Mass	521.20
IUPAC Name	N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILES	CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cncc(N4CCNC5(CC5)C4)c3)c2O)cc1Cl
InChI	InChI=1S/C28H29ClFN5O2/c1-33(2)9-10-35(18-36)26-4-3-19(12-25(26)29)23-13-21(30)14-24(27(23)37)20-11-22(16-31-15-20)34-8-7-32-28(17-34)5-6-28/h3-4,9-16,18,32,37H,5-8,17H2,1-2H3/b10-9-
InChIKey	ZDGZEDIBOYALDB-KTKRTIGZSA-N
XLogP	4.85
TPSA	71.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The IUPAC name of N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166166096) is N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

What is the SMILES notation for N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The canonical SMILES for N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cncc(N4CCNC5(CC5)C4)c3)c2O)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The InChIKey is ZDGZEDIBOYALDB-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H29ClFN5O2/c1-33(2)9-10-35(18-36)26-4-3-19(12-25(26)29)23-13-21(30)14-24(27(23)37)20-11-22(16-31-15-20)34-8-7-32-28(17-34)5-6-28/h3-4,9-16,18,32,37H,5-8,17H2,1-2H3/b10-9-.

What are the key properties of N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

N-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 522.02 g/mol, XLogP of 4.85, 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-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166166096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).