N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

About N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166166800) has the molecular formula C27H29ClFN5O2 and a molecular weight of 510.01 g/mol. Its IUPAC name is N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound Name	N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID	166166800
Molecular Formula	C27H29ClFN5O2
Molecular Weight	510.01 g/mol
Exact Mass	509.20
IUPAC Name	N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILES	CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cncc(N4CCC(N)CC4)c3)c2O)cc1Cl
InChI	InChI=1S/C27H29ClFN5O2/c1-32(2)9-10-34(17-35)26-4-3-18(12-25(26)28)23-13-20(29)14-24(27(23)36)19-11-22(16-31-15-19)33-7-5-21(30)6-8-33/h3-4,9-17,21,36H,5-8,30H2,1-2H3/b10-9-
InChIKey	SECKNTNJPMMMPF-KTKRTIGZSA-N
XLogP	4.84
TPSA	85.93 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.01
LogP ≤ 5	4.84
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-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The IUPAC name of N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166166800) is N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

What is the SMILES notation for N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The canonical SMILES for N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cncc(N4CCC(N)CC4)c3)c2O)cc1Cl.

What is the InChIKey of N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The InChIKey is SECKNTNJPMMMPF-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H29ClFN5O2/c1-32(2)9-10-34(17-35)26-4-3-18(12-25(26)28)23-13-20(29)14-24(27(23)36)19-11-22(16-31-15-19)33-7-5-21(30)6-8-33/h3-4,9-17,21,36H,5-8,30H2,1-2H3/b10-9-.

What are the key properties of N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 510.01 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166166800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).