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

C27H27ClFN5O2 — CID 166165742

IUPACN-[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
SMILESCC1=NCCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)C1
InChIInChI=1S/C27H27ClFN5O2/c1-18-16-33(9-8-30-18)26-13-20(6-7-31-26)23-15-21(29)14-22(27(23)36)19-4-5-25(24(28)12-19)34(17-35)11-10-32(2)3/h4-7,10-15,17,36H,8-9,16H2,1-3H3/b11-10-
InChIKeyHBUIYKJMCUILGG-KHPPLWFESA-N
MW508.00 g/mol
LogP5.19
Rot. Bonds7

About 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

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 (PubChem CID 166165742) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166165742
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC NameN-[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
SMILESCC1=NCCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)C1
InChIInChI=1S/C27H27ClFN5O2/c1-18-16-33(9-8-30-18)26-13-20(6-7-31-26)23-15-21(29)14-22(27(23)36)19-4-5-25(24(28)12-19)34(17-35)11-10-32(2)3/h4-7,10-15,17,36H,8-9,16H2,1-3H3/b11-10-
InChIKeyHBUIYKJMCUILGG-KHPPLWFESA-N
XLogP5.19
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.19
H-Bond Donors ≤ 51
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-(6-methyl-3,5-dihydro-2H-pyrazin-4-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-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166165742) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NCCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)C1.
What is the InChIKey of 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?
The InChIKey is HBUIYKJMCUILGG-KHPPLWFESA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-18-16-33(9-8-30-18)26-13-20(6-7-31-26)23-15-21(29)14-22(27(23)36)19-4-5-25(24(28)12-19)34(17-35)11-10-32(2)3/h4-7,10-15,17,36H,8-9,16H2,1-3H3/b11-10-.
What are the key properties of 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?
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 has a molecular weight of 508.00 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 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-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166165742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).