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

C29H32ClFN4O3 — CID 166167386

IUPACN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CC(C)(C)C(C)(O)C4)c3)c2O)cc1Cl
InChIInChI=1S/C29H32ClFN4O3/c1-28(2)16-35(17-29(28,3)38)26-13-20(8-9-32-26)23-15-21(31)14-22(27(23)37)19-6-7-25(24(30)12-19)34(18-36)11-10-33(4)5/h6-15,18,37-38H,16-17H2,1-5H3/b11-10-
InChIKeyFINDMQIDGLMZRI-KHPPLWFESA-N
MW539.05 g/mol
LogP5.51
Rot. Bonds7

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

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166167386) has the molecular formula C29H32ClFN4O3 and a molecular weight of 539.05 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-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-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID166167386
Molecular FormulaC29H32ClFN4O3
Molecular Weight539.05 g/mol
Exact Mass538.21
IUPAC NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CC(C)(C)C(C)(O)C4)c3)c2O)cc1Cl
InChIInChI=1S/C29H32ClFN4O3/c1-28(2)16-35(17-29(28,3)38)26-13-20(8-9-32-26)23-15-21(31)14-22(27(23)37)19-6-7-25(24(30)12-19)34(18-36)11-10-33(4)5/h6-15,18,37-38H,16-17H2,1-5H3/b11-10-
InChIKeyFINDMQIDGLMZRI-KHPPLWFESA-N
XLogP5.51
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 55.51
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-(3-hydroxy-3,4,4-trimethylpyrrolidin-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-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166167386) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-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-(3-hydroxy-3,4,4-trimethylpyrrolidin-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-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CC(C)(C)C(C)(O)C4)c3)c2O)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is FINDMQIDGLMZRI-KHPPLWFESA-N. The full InChI is InChI=1S/C29H32ClFN4O3/c1-28(2)16-35(17-29(28,3)38)26-13-20(8-9-32-26)23-15-21(31)14-22(27(23)37)19-6-7-25(24(30)12-19)34(18-36)11-10-33(4)5/h6-15,18,37-38H,16-17H2,1-5H3/b11-10-.
What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 539.05 g/mol, XLogP of 5.51, 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-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166167386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).