N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide

C29H25ClFN5O3 — CID 167076287

IUPACN-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide
SMILESC=CC(=O)N1CCN(/C(=N\C=O)c2cc(Cl)c(-c3c(O)cccc3F)cc2N(C)c2cccc(C#N)c2)CC1
InChIInChI=1S/C29H25ClFN5O3/c1-3-27(39)35-10-12-36(13-11-35)29(33-18-37)22-15-23(30)21(28-24(31)8-5-9-26(28)38)16-25(22)34(2)20-7-4-6-19(14-20)17-32/h3-9,14-16,18,38H,1,10-13H2,2H3/b33-29-
InChIKeyNOZHZRKJQQKMPT-IYOYZZHUSA-N
MW546.00 g/mol
LogP4.72
Rot. Bonds6

About N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide

N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide (PubChem CID 167076287) has the molecular formula C29H25ClFN5O3 and a molecular weight of 546.00 g/mol. Its IUPAC name is N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide
PubChem CID167076287
Molecular FormulaC29H25ClFN5O3
Molecular Weight546.00 g/mol
Exact Mass545.16
IUPAC NameN-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide
SMILESC=CC(=O)N1CCN(/C(=N\C=O)c2cc(Cl)c(-c3c(O)cccc3F)cc2N(C)c2cccc(C#N)c2)CC1
InChIInChI=1S/C29H25ClFN5O3/c1-3-27(39)35-10-12-36(13-11-35)29(33-18-37)22-15-23(30)21(28-24(31)8-5-9-26(28)38)16-25(22)34(2)20-7-4-6-19(14-20)17-32/h3-9,14-16,18,38H,1,10-13H2,2H3/b33-29-
InChIKeyNOZHZRKJQQKMPT-IYOYZZHUSA-N
XLogP4.72
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.00
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
2-(3-cyano-N-methylanilino)-6-fluorobenzonitrile
CID 79513741
1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297879
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
2-chloro-N-(3-cyanophenyl)-3-fluoro-N-methylbenzamide
CID 79035918
1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137293343
1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
CID 166698564
1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155352454
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137150337
3-chloro-N-(3-cyanophenyl)-N,2-dimethylbenzamide
CID 107096775
3-chloro-6-(3-cyano-N-methylanilino)pyridine-2-carboxylic acid
CID 62982531
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide?
The IUPAC name of N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide (CID 167076287) is N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide.
What is the SMILES notation for N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide?
The canonical SMILES for N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide is C=CC(=O)N1CCN(/C(=N\C=O)c2cc(Cl)c(-c3c(O)cccc3F)cc2N(C)c2cccc(C#N)c2)CC1.
What is the InChIKey of N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide?
The InChIKey is NOZHZRKJQQKMPT-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H25ClFN5O3/c1-3-27(39)35-10-12-36(13-11-35)29(33-18-37)22-15-23(30)21(28-24(31)8-5-9-26(28)38)16-25(22)34(2)20-7-4-6-19(14-20)17-32/h3-9,14-16,18,38H,1,10-13H2,2H3/b33-29-.
What are the key properties of N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide?
N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide has a molecular weight of 546.00 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide is sourced from PubChem (CID 167076287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).