N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone

N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone (PubChem CID 163845345) has the molecular formula C82H67ClF5N13O4S and a molecular weight of 1461.03 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone.

Molecular Properties

Compound Name	N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone
PubChem CID	163845345
Molecular Formula	C82H67ClF5N13O4S
Molecular Weight	1461.03 g/mol
Exact Mass	1459.48
IUPAC Name	N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone
SMILES	CC(F)(F)c1cc(CC(=O)c2cccc(C#Cc3cnc4ccccn34)c2)cc(-n2ccnc2)c1.Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1.O=C(Cc1cc(-n2cnc(C3CC3)c2)cc(C(F)(F)F)c1)c1cccc(C#Cc2cnc3ccccn23)c1
InChI	InChI=1S/C30H21F3N4O.C28H20F2N4O.C24H26ClN5O2S/c31-30(32,33)24-13-21(14-26(16-24)36-18-27(35-19-36)22-8-9-22)15-28(38)23-5-3-4-20(12-23)7-10-25-17-34-29-6-1-2-11-37(25)29;1-28(29,30)23-14-21(15-25(17-23)33-12-10-31-19-33)16-26(35)22-6-4-5-20(13-22)8-9-24-18-32-27-7-2-3-11-34(24)27;1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h1-6,11-14,16-19,22H,8-9,15H2;2-7,10-15,17-19H,16H2,1H3;3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)
InChIKey	OPQRFOJMQXCONN-UHFFFAOYSA-N
XLogP	16.06
TPSA	181.95 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	16
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.03
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone (CID 163845345) is N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone is CC(F)(F)c1cc(CC(=O)c2cccc(C#Cc3cnc4ccccn34)c2)cc(-n2ccnc2)c1.Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1.O=C(Cc1cc(-n2cnc(C3CC3)c2)cc(C(F)(F)F)c1)c1cccc(C#Cc2cnc3ccccn23)c1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone?

The InChIKey is OPQRFOJMQXCONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O.C28H20F2N4O.C24H26ClN5O2S/c31-30(32,33)24-13-21(14-26(16-24)36-18-27(35-19-36)22-8-9-22)15-28(38)23-5-3-4-20(12-23)7-10-25-17-34-29-6-1-2-11-37(25)29;1-28(29,30)23-14-21(15-25(17-23)33-12-10-31-19-33)16-26(35)22-6-4-5-20(13-22)8-9-24-18-32-27-7-2-3-11-34(24)27;1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h1-6,11-14,16-19,22H,8-9,15H2;2-7,10-15,17-19H,16H2,1H3;3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone?

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]ethanone is sourced from PubChem (CID 163845345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).