N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C29H33ClFN5O2 — CID 166165722

IUPACN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCNC1(C)CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)CC1
InChIInChI=1S/C29H33ClFN5O2/c1-29(32-2)8-11-35(12-9-29)27-16-21(7-10-33-27)24-18-22(31)17-23(28(24)38)20-5-6-26(25(30)15-20)36(19-37)14-13-34(3)4/h5-7,10,13-19,32,38H,8-9,11-12H2,1-4H3/b14-13-
InChIKeyFIIPVHAZLLMQLK-YPKPFQOOSA-N
MW538.07 g/mol
LogP5.49
Rot. Bonds8

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166165722) has the molecular formula C29H33ClFN5O2 and a molecular weight of 538.07 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID166165722
Molecular FormulaC29H33ClFN5O2
Molecular Weight538.07 g/mol
Exact Mass537.23
IUPAC NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCNC1(C)CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)CC1
InChIInChI=1S/C29H33ClFN5O2/c1-29(32-2)8-11-35(12-9-29)27-16-21(7-10-33-27)24-18-22(31)17-23(28(24)38)20-5-6-26(25(30)15-20)36(19-37)14-13-34(3)4/h5-7,10,13-19,32,38H,8-9,11-12H2,1-4H3/b14-13-
InChIKeyFIIPVHAZLLMQLK-YPKPFQOOSA-N
XLogP5.49
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-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-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166165722) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-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-[4-methyl-4-(methylamino)piperidin-1-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-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CNC1(C)CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)CC1.
What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is FIIPVHAZLLMQLK-YPKPFQOOSA-N. The full InChI is InChI=1S/C29H33ClFN5O2/c1-29(32-2)8-11-35(12-9-29)27-16-21(7-10-33-27)24-18-22(31)17-23(28(24)38)20-5-6-26(25(30)15-20)36(19-37)14-13-34(3)4/h5-7,10,13-19,32,38H,8-9,11-12H2,1-4H3/b14-13-.
What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 538.07 g/mol, XLogP of 5.49, 8 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-[4-methyl-4-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166165722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).