N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide

C28H26FN5O2 — CID 123953601

IUPACN-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(C)ccc1N/C(N)=N/c1ccc(-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C28H26FN5O2/c1-18-3-13-24(25(15-18)36-2)33-28(30)34-26-14-8-21(17-31-26)20-6-11-23(12-7-20)32-27(35)16-19-4-9-22(29)10-5-19/h3-15,17H,16H2,1-2H3,(H,32,35)(H3,30,31,33,34)
InChIKeyUCYSVPGTXMAZCU-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.44
Rot. Bonds7

About N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide

N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 123953601) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID123953601
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC NameN-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(C)ccc1N/C(N)=N/c1ccc(-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C28H26FN5O2/c1-18-3-13-24(25(15-18)36-2)33-28(30)34-26-14-8-21(17-31-26)20-6-11-23(12-7-20)32-27(35)16-19-4-9-22(29)10-5-19/h3-15,17H,16H2,1-2H3,(H,32,35)(H3,30,31,33,34)
InChIKeyUCYSVPGTXMAZCU-UHFFFAOYSA-N
XLogP5.44
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 123825893
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
N-[4-[5-(diaminomethylideneamino)pyrazin-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 123384692
2-(4-fluorophenyl)-N-(2-methoxypyrimidin-5-yl)acetamide
CID 71799750
N-[6-(2,4-dimethylanilino)-3-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113016779
1-[4-(aminomethyl)-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 104848502
2-(3,4-dimethoxyphenyl)-N-[5-(2,5-dimethylanilino)-2-pyridinyl]acetamide
CID 113032044
N-(4-fluoro-2-methoxyphenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 33283008
N-[5-(2,4-difluoroanilino)-2-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113036450
N-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]acetamide
CID 110329364
2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 27377889
2-[2-(aminomethyl)-4-methylphenoxy]-N-(4-fluorophenyl)acetamide
CID 63322519

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide (CID 123953601) is N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide is COc1cc(C)ccc1N/C(N)=N/c1ccc(-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cn1.
What is the InChIKey of N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is UCYSVPGTXMAZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-18-3-13-24(25(15-18)36-2)33-28(30)34-26-14-8-21(17-31-26)20-6-11-23(12-7-20)32-27(35)16-19-4-9-22(29)10-5-19/h3-15,17H,16H2,1-2H3,(H,32,35)(H3,30,31,33,34).
What are the key properties of N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide?
N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 483.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 123953601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).