N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide

C24H27ClFN7O2 — CID 166167435

IUPACN-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide
SMILESCN(C)NNN(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C24H27ClFN7O2/c1-31(2)29-30-33(15-34)22-4-3-16(11-21(22)25)19-13-18(26)14-20(24(19)35)17-5-6-28-23(12-17)32-9-7-27-8-10-32/h3-6,11-15,27,29-30,35H,7-10H2,1-2H3
InChIKeyPOBMBJBEWBUGDF-UHFFFAOYSA-N
MW499.98 g/mol
LogP2.77
Rot. Bonds8

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide (PubChem CID 166167435) has the molecular formula C24H27ClFN7O2 and a molecular weight of 499.98 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide
PubChem CID166167435
Molecular FormulaC24H27ClFN7O2
Molecular Weight499.98 g/mol
Exact Mass499.19
IUPAC NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide
SMILESCN(C)NNN(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C24H27ClFN7O2/c1-31(2)29-30-33(15-34)22-4-3-16(11-21(22)25)19-13-18(26)14-20(24(19)35)17-5-6-28-23(12-17)32-9-7-27-8-10-32/h3-6,11-15,27,29-30,35H,7-10H2,1-2H3
InChIKeyPOBMBJBEWBUGDF-UHFFFAOYSA-N
XLogP2.77
TPSA96.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-N-methylanilino]ethyl]-N-methylformamide
CID 174260940
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]acetamide
CID 166166170
N-[2-chloro-4-[2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-[ethyl(methyl)amino]ethyl]formamide
CID 166167468
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
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166165701
3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one
CID 166165771
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166165742
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166166777
(4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one
CID 166166671
N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166166735
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
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne
CID 166166274

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide?
The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide (CID 166167435) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide?
The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide is CN(C)NNN(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide?
The InChIKey is POBMBJBEWBUGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O2/c1-31(2)29-30-33(15-34)22-4-3-16(11-21(22)25)19-13-18(26)14-20(24(19)35)17-5-6-28-23(12-17)32-9-7-27-8-10-32/h3-6,11-15,27,29-30,35H,7-10H2,1-2H3.
What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide?
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide has a molecular weight of 499.98 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide is sourced from PubChem (CID 166167435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).