N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid

C83H79BCl3F5N14O5 — CID 162235772

IUPACN-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2nc(Cl)ccc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCC(C)C(F)C4)cc3)ccc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1CCN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2ccc(Cl)nc2Cl)c1
InChIInChI=1S/C32H31F2N5O.C20H15ClFN3O.C11H7Cl2FN2.C11H16FN3.C9H10BNO3/c1-3-31(40)37-25-8-4-6-22(18-25)32-29(35-26-9-5-7-23(33)19-26)14-15-30(38-32)36-24-10-12-27(13-11-24)39-17-16-21(2)28(34)20-39;1-2-19(26)24-15-7-3-5-13(11-15)20-17(9-10-18(21)25-20)23-16-8-4-6-14(22)12-16;12-10-5-4-9(11(13)16-10)15-8-3-1-2-7(14)6-8;1-14-6-7-15(8-11(14)12)10-4-2-9(13)3-5-10;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-15,18-19,21,28,35H,1,16-17,20H2,2H3,(H,36,38)(H,37,40);2-12,23H,1H2,(H,24,26);1-6,15H;2-5,11H,6-8,13H2,1H3;2-6,13-14H,1H2,(H,11,12)
InChIKeyZWANBVBFIGIFOD-UHFFFAOYSA-N
MW1564.80 g/mol
LogP18.17
Rot. Bonds19

About N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid

N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 162235772) has the molecular formula C83H79BCl3F5N14O5 and a molecular weight of 1564.80 g/mol. Its IUPAC name is N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound NameN-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID162235772
Molecular FormulaC83H79BCl3F5N14O5
Molecular Weight1564.80 g/mol
Exact Mass1562.54
IUPAC NameN-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2nc(Cl)ccc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCC(C)C(F)C4)cc3)ccc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1CCN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2ccc(Cl)nc2Cl)c1
InChIInChI=1S/C32H31F2N5O.C20H15ClFN3O.C11H7Cl2FN2.C11H16FN3.C9H10BNO3/c1-3-31(40)37-25-8-4-6-22(18-25)32-29(35-26-9-5-7-23(33)19-26)14-15-30(38-32)36-24-10-12-27(13-11-24)39-17-16-21(2)28(34)20-39;1-2-19(26)24-15-7-3-5-13(11-15)20-17(9-10-18(21)25-20)23-16-8-4-6-14(22)12-16;12-10-5-4-9(11(13)16-10)15-8-3-1-2-7(14)6-8;1-14-6-7-15(8-11(14)12)10-4-2-9(13)3-5-10;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-15,18-19,21,28,35H,1,16-17,20H2,2H3,(H,36,38)(H,37,40);2-12,23H,1H2,(H,24,26);1-6,15H;2-5,11H,6-8,13H2,1H3;2-6,13-14H,1H2,(H,11,12)
InChIKeyZWANBVBFIGIFOD-UHFFFAOYSA-N
XLogP18.17
TPSA250.29 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001564.80
LogP ≤ 518.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid with MolForge

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Related Compounds

N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
CID 160832367
N,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
CID 134511887
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 122474344
N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate
CID 126600126
N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361461
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide;4-morpholin-4-ylaniline
CID 161294403
N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474716

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 162235772) is N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(-c2nc(Cl)ccc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCC(C)C(F)C4)cc3)ccc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1CCN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2ccc(Cl)nc2Cl)c1.
What is the InChIKey of N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid?
The InChIKey is ZWANBVBFIGIFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O.C20H15ClFN3O.C11H7Cl2FN2.C11H16FN3.C9H10BNO3/c1-3-31(40)37-25-8-4-6-22(18-25)32-29(35-26-9-5-7-23(33)19-26)14-15-30(38-32)36-24-10-12-27(13-11-24)39-17-16-21(2)28(34)20-39;1-2-19(26)24-15-7-3-5-13(11-15)20-17(9-10-18(21)25-20)23-16-8-4-6-14(22)12-16;12-10-5-4-9(11(13)16-10)15-8-3-1-2-7(14)6-8;1-14-6-7-15(8-11(14)12)10-4-2-9(13)3-5-10;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-15,18-19,21,28,35H,1,16-17,20H2,2H3,(H,36,38)(H,37,40);2-12,23H,1H2,(H,24,26);1-6,15H;2-5,11H,6-8,13H2,1H3;2-6,13-14H,1H2,(H,11,12).
What are the key properties of N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid?
N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 1564.80 g/mol, XLogP of 18.17, 19 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 162235772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).